(2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H17ClN2O3 — CID 103927249

IUPAC(2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(N)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)10(12(18)19)16-11(17)7-4-8(14)6-9(15)5-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyLBOASBPKLUNLMU-JTQLQIEISA-N
MW284.74 g/mol
LogP2.15
Rot. Bonds3

About (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 103927249) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID103927249
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(N)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)10(12(18)19)16-11(17)7-4-8(14)6-9(15)5-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyLBOASBPKLUNLMU-JTQLQIEISA-N
XLogP2.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
3-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347896
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
3-amino-5-chloro-N',N'-dimethylbenzohydrazide
CID 83013027
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 103927249) is (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1cc(N)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is LBOASBPKLUNLMU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2,3)10(12(18)19)16-11(17)7-4-8(14)6-9(15)5-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).