1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-methyl-2-(phenoxycarbonylamino)butanoate

2.1.2 InChI

InChI=1S/C13H17NO4/c1-9(2)11(12(15)17-3)14-13(16)18-10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)

2.1.3 InChI Key

HVZNBHBPOHUKAF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)OC)NC(=O)OC1=CC=CC=C1

2.2 Other Identifiers

2.2.1 UNII

K40128A63I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Akos005898435

2. K40128a63i

3. N-(phenyloxycarbonyl)-dl-valine Methyl Ester

4. 2-[(phenoxycarbonyl)amino]-3-methylbutyric Acid Methyl Ester

2.4 Create Date

2005-09-18

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NO₄
Molecular Weight	251.28 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	251.11575802 g/mol
Monoisotopic Mass	251.11575802 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	285
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Methyl N-Phenoxycarbonyl-L-Valinate