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

C17H22F2N2O4 — CID 120615201

IUPAC(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCCNC(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C17H22F2N2O4/c1-2-3-5-14(17(24)25)21-15(22)6-4-9-20-16(23)12-8-7-11(18)10-13(12)19/h7-8,10,14H,2-6,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeyHYJXYXAXPJADAY-AWEZNQCLSA-N
MW356.37 g/mol
LogP2.23
Rot. Bonds10

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

(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid (PubChem CID 120615201) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
PubChem CID120615201
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCCNC(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C17H22F2N2O4/c1-2-3-5-14(17(24)25)21-15(22)6-4-9-20-16(23)12-8-7-11(18)10-13(12)19/h7-8,10,14H,2-6,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeyHYJXYXAXPJADAY-AWEZNQCLSA-N
XLogP2.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid
CID 119367087
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699
2,4-difluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-4-oxobutyl]benzamide
CID 24625565
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
CID 27365072
2,4-difluoro-N-[4-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 25489927
2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid
CID 120537901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid (CID 120615201) is (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCCNC(=O)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid?
The InChIKey is HYJXYXAXPJADAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-2-3-5-14(17(24)25)21-15(22)6-4-9-20-16(23)12-8-7-11(18)10-13(12)19/h7-8,10,14H,2-6,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid?
(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid has a molecular weight of 356.37 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid is sourced from PubChem (CID 120615201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).