Amino Acids, Essential

Synopsis, Chemistry

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Also known as: Amino acids, essential, Amino acids, essential-, E500000000

Molecular Formula

C₅₂H₉₄N₁₀O₁₇S

Molecular Weight

1163.4 g/mol

InChI Key

CSARAUHTYFKILW-HGFMUWJKSA-N

Amino acids that are not synthesized by the human body in amounts sufficient to carry out physiological functions. They are obtained from dietary foodstuffs.

1 2D Structure

Amino Acids, Essential

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid

2.1.2 InChI

InChI=1S/C11H12N2O2.C9H11NO2.C6H14N2O2.2C6H13NO2.C5H11NO2S.C5H11NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)/t9-;8-;2*5-;4-,5-;2*4-;2-,3+/m00000001/s1

2.1.3 InChI Key

CSARAUHTYFKILW-HGFMUWJKSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)O)N.CC(C)CC(C(=O)O)N.CC(C)C(C(=O)O)N.CC(C(C(=O)O)N)O.CSCCC(C(=O)O)N.C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C(CCN)CC(C(=O)O)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)N.C[C@H]([C@@H](C(=O)O)N)O.CC(C)C[C@@H](C(=O)O)N.CC(C)[C@@H](C(=O)O)N.CSCC[C@@H](C(=O)O)N.C1=CC=C(C=C1)C[C@@H](C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C(CCN)C[C@@H](C(=O)O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Acid, Essential Amino

2. Acids, Essential Amino

3. Amino Acid, Essential

4. Amino Acids, Essential

5. Essential Amino Acid

2.2.2 Depositor-Supplied Synonyms

1. Amino Acids, Essential

2. Amino Acids, Essential-

3. E500000000

2.3 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₉₄N₁₀O₁₇S
Molecular Weight	1163.4 g/mol
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	25
Exact Mass	1162.65191274 g/mol
Monoisotopic Mass	1162.65191274 g/mol
Topological Polar Surface Area	594 Å²
Heavy Atom Count	80
Formal Charge	0
Complexity	988
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	8