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

C20H20F2N2O4 — CID 119367087

IUPAC(2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20F2N2O4/c21-14-8-9-15(16(22)12-14)19(26)23-10-4-7-18(25)24-17(20(27)28)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,17H,4,7,10-11H2,(H,23,26)(H,24,25)(H,27,28)/t17-/m1/s1
InChIKeyAFESWYNMQIJUJT-QGZVFWFLSA-N
MW390.39 g/mol
LogP2.29
Rot. Bonds9

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

(2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid (PubChem CID 119367087) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid
PubChem CID119367087
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name(2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20F2N2O4/c21-14-8-9-15(16(22)12-14)19(26)23-10-4-7-18(25)24-17(20(27)28)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,17H,4,7,10-11H2,(H,23,26)(H,24,25)(H,27,28)/t17-/m1/s1
InChIKeyAFESWYNMQIJUJT-QGZVFWFLSA-N
XLogP2.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.29
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

N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
CID 120615201
2,4-difluoro-N-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 46424834
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
2,4-difluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-4-oxobutyl]benzamide
CID 24625565
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate
CID 30319864
2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699
2,4-difluoro-N-[4-oxo-4-(pyridin-2-ylamino)butyl]benzamide
CID 51312310
N-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutyl]-2,4-difluorobenzamide
CID 35929500

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid (CID 119367087) is (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid is O=C(CCCNC(=O)c1ccc(F)cc1F)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid?
The InChIKey is AFESWYNMQIJUJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c21-14-8-9-15(16(22)12-14)19(26)23-10-4-7-18(25)24-17(20(27)28)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,17H,4,7,10-11H2,(H,23,26)(H,24,25)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid?
(2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid has a molecular weight of 390.39 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).