(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H14Cl2FNO3 — CID 103926607

IUPAC(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl2FNO3/c1-13(2,3)10(12(19)20)17-11(18)6-4-9(16)8(15)5-7(6)14/h4-5,10H,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyNDTGAJFXSJBMLK-JTQLQIEISA-N
MW322.16 g/mol
LogP3.36
Rot. Bonds3

About (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 103926607) has the molecular formula C13H14Cl2FNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID103926607
Molecular FormulaC13H14Cl2FNO3
Molecular Weight322.16 g/mol
Exact Mass321.03
IUPAC Name(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl2FNO3/c1-13(2,3)10(12(19)20)17-11(18)6-4-9(16)8(15)5-7(6)14/h4-5,10H,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyNDTGAJFXSJBMLK-JTQLQIEISA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 103926890
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43805447
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381
2,4-dichloro-5-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 79252938
2,4-dichloro-N-(1,3-dihydroxypropan-2-yl)-5-fluorobenzamide
CID 65315016
(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145041
2,4-dichloro-5-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 30481632
(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927182
2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61160435
2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16773416

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 103926607) is (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is NDTGAJFXSJBMLK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14Cl2FNO3/c1-13(2,3)10(12(19)20)17-11(18)6-4-9(16)8(15)5-7(6)14/h4-5,10H,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103926607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).