CAS 188404-33-3

1 2D Structure

CAS 188404-33-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-3-(4-aminophenyl)-2-(butoxycarbonylamino)propanoate

2.1.2 InChI

InChI=1S/C15H22N2O4/c1-3-4-9-21-15(19)17-13(14(18)20-2)10-11-5-7-12(16)8-6-11/h5-8,13H,3-4,9-10,16H2,1-2H3,(H,17,19)/t13-/m0/s1

2.1.3 InChI Key

RPGKNZIGMYPYML-ZDUSSCGKSA-N

2.1.4 Canonical SMILES

CCCCOC(=O)NC(CC1=CC=C(C=C1)N)C(=O)OC

2.1.5 Isomeric SMILES

CCCCOC(=O)N[C@@H](CC1=CC=C(C=C1)N)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 188404-33-3

2. Methyl (2s)-3-(4-aminophenyl)-2-(butoxycarbonylamino)propanoate

3. Methyl 4-amino-n-(butoxycarbonyl)phenylalaninate

4. Schembl7495527

5. Zinc2029399

6. 404m333

2.3 Create Date

2005-07-12

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂N₂O₄
Molecular Weight	294.35 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	90.6
Heavy Atom Count	21
Formal Charge	0
Complexity	328
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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