2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

C17H16ClNO4 — CID 103664114

IUPAC2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO4/c1-19(17(22)23-11-12-6-3-2-4-7-12)15(16(20)21)13-8-5-9-14(18)10-13/h2-10,15H,11H2,1H3,(H,20,21)
InChIKeyDNTPQTZEFWYTLW-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.73
Rot. Bonds5

About 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 103664114) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID103664114
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO4/c1-19(17(22)23-11-12-6-3-2-4-7-12)15(16(20)21)13-8-5-9-14(18)10-13/h2-10,15H,11H2,1H3,(H,20,21)
InChIKeyDNTPQTZEFWYTLW-UHFFFAOYSA-N
XLogP3.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
2-(6-methoxy-3-pyridinyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104985033
2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 113235741
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
CID 7022437
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
benzyl N,N-dimethylcarbamate
CID 12963450
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103740479
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (CID 103664114) is 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is CN(C(=O)OCc1ccccc1)C(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is DNTPQTZEFWYTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-19(17(22)23-11-12-6-3-2-4-7-12)15(16(20)21)13-8-5-9-14(18)10-13/h2-10,15H,11H2,1H3,(H,20,21).
What are the key properties of 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 333.77 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 103664114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).