1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate

2.1.2 InChI

InChI=1S/C15H25N3O3S/c1-9(2)12(14(19)21-6)17-15(20)18(5)7-11-8-22-13(16-11)10(3)4/h8-10,12H,7H2,1-6H3,(H,17,20)/t12-/m0/s1

2.1.3 InChI Key

WMOQPDKCUZISQT-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)OC

2.1.5 Isomeric SMILES

CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 154248-99-4

2. Methyl (2s)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate

3. N-[[n-methyl-n-[(2-isopropyl]-4-thiazolyl)methyl)amino]carbonyl-l-valine Methyl Ester

4. Schembl2736207

5. Dtxsid70441229

6. Zinc38984901

7. 248m994

8. ((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-l-valine Methyl Ester

9. (2s)-2-[3-[(2-isopropyl-4-thiazolyl)methyl]-3-methylureido]isovaleric Acid Methyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₅N₃O₃S
Molecular Weight	327.4 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	327.16166284 g/mol
Monoisotopic Mass	327.16166284 g/mol
Topological Polar Surface Area	99.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	390
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

CAS 154248-99-4