(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid

C13H15F2NO3 — CID 42256010

IUPAC(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyBMPTYIBUFGHYKS-LLVKDONJSA-N
MW271.26 g/mol
LogP2.19
Rot. Bonds5

About (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid

(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 42256010) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
PubChem CID42256010
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyBMPTYIBUFGHYKS-LLVKDONJSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid
CID 119188500
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119188115
N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide
CID 82131693

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid (CID 42256010) is (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is BMPTYIBUFGHYKS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid?
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 42256010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).