(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid

C18H19NO3 — CID 54255090

IUPAC(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H19NO3/c1-12-9-13(2)11-15(10-12)17(20)19(3)16(18(21)22)14-7-5-4-6-8-14/h4-11,16H,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyQZLVUQQDNHIRAH-INIZCTEOSA-N
MW297.35 g/mol
LogP3.20
Rot. Bonds4

About (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid

(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid (PubChem CID 54255090) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid
PubChem CID54255090
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H19NO3/c1-12-9-13(2)11-15(10-12)17(20)19(3)16(18(21)22)14-7-5-4-6-8-14/h4-11,16H,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyQZLVUQQDNHIRAH-INIZCTEOSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorobenzoyl)-methylamino]-2-phenylacetic acid
CID 12039666
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
2-[(4-methoxybenzoyl)-methylamino]-2-phenylacetic acid
CID 14644560
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663405
(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663508
N-[hydroxy(phenyl)methyl]-N-methylbenzamide
CID 134892565
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
CID 18663538
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid
CID 18663486
(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663503
2-[(2-chloro-6-oxo-1H-pyridine-4-carbonyl)-methylamino]-2-(2-methylphenyl)acetic acid
CID 167990430
N-methyl-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60737715
N-ethyl-3,5-dimethyl-N-phenylbenzamide
CID 134028664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid (CID 54255090) is (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid is Cc1cc(C)cc(C(=O)N(C)[C@H](C(=O)O)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid?
The InChIKey is QZLVUQQDNHIRAH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-9-13(2)11-15(10-12)17(20)19(3)16(18(21)22)14-7-5-4-6-8-14/h4-11,16H,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid?
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid has a molecular weight of 297.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid is sourced from PubChem (CID 54255090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).