2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid

C12H13Cl2NO3 — CID 16773523

IUPAC2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2NO3/c1-6(2)10(12(17)18)15-11(16)7-3-8(13)5-9(14)4-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)
InChIKeyAUUBVBONHVXBMD-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.83
Rot. Bonds4

About 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid

2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 16773523) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID16773523
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2NO3/c1-6(2)10(12(17)18)15-11(16)7-3-8(13)5-9(14)4-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)
InChIKeyAUUBVBONHVXBMD-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81323454
(2R)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79011316
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79252918
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 28741107
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
CID 103827001

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid (CID 16773523) is 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is AUUBVBONHVXBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-6(2)10(12(17)18)15-11(16)7-3-8(13)5-9(14)4-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid?
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 290.15 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 16773523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).