4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid

C16H16N2O3 — CID 103869544

IUPAC4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)[C@@H](N)c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C16H16N2O3/c1-10-9-12(7-8-13(10)16(20)21)18-15(19)14(17)11-5-3-2-4-6-11/h2-9,14H,17H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyHKOVLKPQUWYMIE-AWEZNQCLSA-N
MW284.32 g/mol
LogP2.33
Rot. Bonds4

About 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid

4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid (PubChem CID 103869544) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid
PubChem CID103869544
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)[C@@H](N)c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C16H16N2O3/c1-10-9-12(7-8-13(10)16(20)21)18-15(19)14(17)11-5-3-2-4-6-11/h2-9,14H,17H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyHKOVLKPQUWYMIE-AWEZNQCLSA-N
XLogP2.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(4-bromo-3-methylphenyl)-2-phenylacetamide
CID 24709561
2-amino-N-(4-fluoro-3-methylphenyl)-2-phenylacetamide
CID 55118745
5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid
CID 115296327
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
2-amino-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 24701080
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-chlorobenzamide
CID 104897353
(2R)-N-(4-acetylphenyl)-2-amino-2-phenylacetamide
CID 61259858
3-[[(2S)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 103868733
(2S)-2-amino-N-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-2-phenylacetamide
CID 131937070
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-chlorobenzamide
CID 104897291

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid (CID 103869544) is 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid is Cc1cc(NC(=O)[C@@H](N)c2ccccc2)ccc1C(=O)O.
What is the InChIKey of 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid?
The InChIKey is HKOVLKPQUWYMIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-9-12(7-8-13(10)16(20)21)18-15(19)14(17)11-5-3-2-4-6-11/h2-9,14H,17H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid?
4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 103869544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).