(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H15ClFNO3 — CID 103926381

IUPAC(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C13H15ClFNO3/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-/m0/s1
InChIKeyLWZKRVGRUMGDNG-JTQLQIEISA-N
MW287.72 g/mol
LogP2.71
Rot. Bonds3

About (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 103926381) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID103926381
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C13H15ClFNO3/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-/m0/s1
InChIKeyLWZKRVGRUMGDNG-JTQLQIEISA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145041
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926607
(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468111
(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 113353045
N-[(2R)-1-aminopropan-2-yl]-3-chloro-2-fluorobenzamide
CID 104877144
(2R)-2-[(3-amino-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927250
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106354949
(2S)-2-[(2-chloro-6-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877889
2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 81267773

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 103926381) is (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1cccc(Cl)c1F)C(=O)O.
What is the InChIKey of (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is LWZKRVGRUMGDNG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15ClFNO3/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-/m0/s1.
What are the key properties of (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103926381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).