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

C19H21NO3 — CID 18663513

IUPAC(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H21NO3/c1-13-9-14(2)11-16(10-13)18(21)20(3)17(19(22)23)12-15-7-5-4-6-8-15/h4-11,17H,12H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyRZOUAUSTXPZYRW-KRWDZBQOSA-N
MW311.38 g/mol
LogP3.07
Rot. Bonds5

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

(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid (PubChem CID 18663513) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
PubChem CID18663513
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H21NO3/c1-13-9-14(2)11-16(10-13)18(21)20(3)17(19(22)23)12-15-7-5-4-6-8-15/h4-11,17H,12H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyRZOUAUSTXPZYRW-KRWDZBQOSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663508
(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
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663405
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
CID 18663538
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid
CID 54255090
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-3-yl)phenyl]propanoic acid
CID 18663505
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 54108332
(2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 129470279
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid (CID 18663513) is (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid?
The InChIKey is RZOUAUSTXPZYRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-9-14(2)11-16(10-13)18(21)20(3)17(19(22)23)12-15-7-5-4-6-8-15/h4-11,17H,12H2,1-3H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid?
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.07, 5 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]-3-phenylpropanoic acid is sourced from PubChem (CID 18663513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).