(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid

C14H17F2NO3 — CID 103926816

IUPAC(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(F)c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1F
InChIInChI=1S/C14H17F2NO3/c1-7-5-6-8(15)9(10(7)16)12(18)17-11(13(19)20)14(2,3)4/h5-6,11H,1-4H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyFYWSEMZHHKMBBI-NSHDSACASA-N
MW285.29 g/mol
LogP2.50
Rot. Bonds3

About (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 103926816) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID103926816
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(F)c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1F
InChIInChI=1S/C14H17F2NO3/c1-7-5-6-8(15)9(10(7)16)12(18)17-11(13(19)20)14(2,3)4/h5-6,11H,1-4H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyFYWSEMZHHKMBBI-NSHDSACASA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-difluoro-3-methylbenzoyl)amino]propanoic acid
CID 82815283
(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
(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965038
(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82815432
2,6-difluoro-3-methyl-N-(3-oxobutan-2-yl)benzamide
CID 82814887
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82818849
2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 82796858
2,6-difluoro-N-(1-hydroxybutan-2-yl)-3-methylbenzamide
CID 82815553

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid (CID 103926816) is (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid is Cc1ccc(F)c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1F.
What is the InChIKey of (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is FYWSEMZHHKMBBI-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-7-5-6-8(15)9(10(7)16)12(18)17-11(13(19)20)14(2,3)4/h5-6,11H,1-4H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103926816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).