(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid

C14H17F2NO3 — CID 82815432

IUPAC(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
SMILESCc1ccc(F)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1F
InChIInChI=1S/C14H17F2NO3/c1-7(2)6-10(14(19)20)17-13(18)11-9(15)5-4-8(3)12(11)16/h4-5,7,10H,6H2,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyCTQCJARNQWFRQY-JTQLQIEISA-N
MW285.29 g/mol
LogP2.50
Rot. Bonds5

About (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid (PubChem CID 82815432) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
PubChem CID82815432
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
SMILESCc1ccc(F)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1F
InChIInChI=1S/C14H17F2NO3/c1-7(2)6-10(14(19)20)17-13(18)11-9(15)5-4-8(3)12(11)16/h4-5,7,10H,6H2,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyCTQCJARNQWFRQY-JTQLQIEISA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

methyl 2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoate
CID 82799828
N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82817962
(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
CID 119364239
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
2-[(2,6-difluoro-3-methylbenzoyl)amino]propanoic acid
CID 82815283
(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965038
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82818849
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
2,6-difluoro-3-methyl-N-(3-oxobutan-2-yl)benzamide
CID 82814887
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926816
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid (CID 82815432) is (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid is Cc1ccc(F)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1F.
What is the InChIKey of (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is CTQCJARNQWFRQY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-7(2)6-10(14(19)20)17-13(18)11-9(15)5-4-8(3)12(11)16/h4-5,7,10H,6H2,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82815432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).