(2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid

C20H22N2O4 — CID 129467287

IUPAC(2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid
SMILESCC[C@](C)(NC(=O)c1cccc(C(=O)N(C)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-4-20(2,19(25)26)21-17(23)14-9-8-10-15(13-14)18(24)22(3)16-11-6-5-7-12-16/h5-13H,4H2,1-3H3,(H,21,23)(H,25,26)/t20-/m0/s1
InChIKeyZYQGNZCRMXBVBX-FQEVSTJZSA-N
MW354.41 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid

(2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid (PubChem CID 129467287) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid
PubChem CID129467287
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid
SMILESCC[C@](C)(NC(=O)c1cccc(C(=O)N(C)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-4-20(2,19(25)26)21-17(23)14-9-8-10-15(13-14)18(24)22(3)16-11-6-5-7-12-16/h5-13H,4H2,1-3H3,(H,21,23)(H,25,26)/t20-/m0/s1
InChIKeyZYQGNZCRMXBVBX-FQEVSTJZSA-N
XLogP2.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-methyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 109056757
1-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109057070
1-N-(2,6-difluorophenyl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109057077
3-(2-hydroxypropan-2-yl)-N-methyl-N-phenylbenzamide
CID 110486139
1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 119654649
ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
CID 176980542
2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-methylbutanoic acid
CID 119199014
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
2-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79792550
2-(3-benzamidopropanoylamino)-2-methylbutanoic acid
CID 79789289
2-methyl-2-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]butanoic acid
CID 119199006
2-methyl-2-(naphthalene-1-carbonylamino)butanoic acid
CID 79792523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid (CID 129467287) is (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid is CC[C@](C)(NC(=O)c1cccc(C(=O)N(C)c2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid?
The InChIKey is ZYQGNZCRMXBVBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-20(2,19(25)26)21-17(23)14-9-8-10-15(13-14)18(24)22(3)16-11-6-5-7-12-16/h5-13H,4H2,1-3H3,(H,21,23)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid?
(2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 129467287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).