(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H15Cl2NO3 — CID 61145041

IUPAC(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,3)10(12(18)19)16-11(17)7-5-4-6-8(14)9(7)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyLIFDBAZZRZXASV-SNVBAGLBSA-N
MW304.17 g/mol
LogP3.22
Rot. Bonds3

About (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61145041) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61145041
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,3)10(12(18)19)16-11(17)7-5-4-6-8(14)9(7)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyLIFDBAZZRZXASV-SNVBAGLBSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381
(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
2,3-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 114177852
(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 113353045
(2R)-2-[(3-amino-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927250
N-tert-butyl-2,3-dichlorobenzamide
CID 60643074
2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43805447
(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 97233952
(2S)-2-[(2-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143653
tert-butyl (2R)-2-[(2,3-dichlorobenzoyl)amino]propanoate
CID 81003606
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 61145041) is (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is LIFDBAZZRZXASV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-13(2,3)10(12(18)19)16-11(17)7-5-4-6-8(14)9(7)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61145041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).