(2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid

C20H22N2O4 — CID 119360446

IUPAC(2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1NC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-12(2)17(20(25)26)22-19(24)15-10-9-13(3)16(11-15)21-18(23)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyYUXSBZDZWJHODL-KRWDZBQOSA-N
MW354.41 g/mol
LogP3.09
Rot. Bonds6

About (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 119360446) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID119360446
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1NC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-12(2)17(20(25)26)22-19(24)15-10-9-13(3)16(11-15)21-18(23)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyYUXSBZDZWJHODL-KRWDZBQOSA-N
XLogP3.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
3-benzamido-N,4-dimethylbenzamide
CID 17226324
3-benzamido-N-[1-(4-cyanophenyl)ethyl]-4-methylbenzamide
CID 55632235
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
3-benzamido-4-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46432967
3-acetamido-4-methyl-N-(2-methyl-1-phenylpropyl)benzamide
CID 86998008
3-benzamido-4-methyl-N-[4-(propanoylamino)phenyl]benzamide
CID 55788298
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
3-benzamido-N-(2-cyanophenyl)-4-methylbenzamide
CID 17226453
3-benzamido-4-methyl-N-[(R)-phenyl(pyridin-2-yl)methyl]benzamide
CID 51939981
3-benzamido-N-(2,3-dichlorophenyl)-4-methylbenzamide
CID 17226451
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid (CID 119360446) is (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1NC(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is YUXSBZDZWJHODL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12(2)17(20(25)26)22-19(24)15-10-9-13(3)16(11-15)21-18(23)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).