(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid

C13H15F2NO3 — CID 61172002

IUPAC(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-3-7(2)11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeySOYABYUZWZIYGD-QRIDDKLISA-N
MW271.26 g/mol
LogP2.19
Rot. Bonds5

About (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid

(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid (PubChem CID 61172002) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
PubChem CID61172002
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-3-7(2)11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeySOYABYUZWZIYGD-QRIDDKLISA-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

2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
CID 120686080
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid (CID 61172002) is (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is SOYABYUZWZIYGD-QRIDDKLISA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-3-7(2)11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid?
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-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 (2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61172002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).