(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid

C12H13F2NO3 — CID 107564266

IUPAC(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-2-3-10(12(17)18)15-11(16)8-5-4-7(13)6-9(8)14/h4-6,10H,2-3H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyLGMNLCPTPLPACO-JTQLQIEISA-N
MW257.24 g/mol
LogP1.95
Rot. Bonds5

About (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid

(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid (PubChem CID 107564266) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
PubChem CID107564266
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-2-3-10(12(17)18)15-11(16)8-5-4-7(13)6-9(8)14/h4-6,10H,2-3H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyLGMNLCPTPLPACO-JTQLQIEISA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-4-fluorobenzoyl)amino]pentanoic acid
CID 43630288
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
CID 120615201
2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2R)-2-[(4-chloro-2-methylbenzoyl)amino]pentanoic acid
CID 114027907
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044
2,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 93032270
N-(1-aminohexan-2-yl)-2,4-difluorobenzamide
CID 80698461
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid (CID 107564266) is (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid is CCC[C@H](NC(=O)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid?
The InChIKey is LGMNLCPTPLPACO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-2-3-10(12(17)18)15-11(16)8-5-4-7(13)6-9(8)14/h4-6,10H,2-3H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid?
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107564266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).