2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid

C21H22F2N2O4 — CID 174418138

IUPAC2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C21H22F2N2O4/c1-13(24-19(26)11-15-9-16(22)12-17(23)10-15)20(27)25-18(21(28)29)8-7-14-5-3-2-4-6-14/h2-6,9-10,12-13,18H,7-8,11H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyVBQMQFNHVCPEBE-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.21
Rot. Bonds9

About 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid

2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid (PubChem CID 174418138) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
PubChem CID174418138
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C21H22F2N2O4/c1-13(24-19(26)11-15-9-16(22)12-17(23)10-15)20(27)25-18(21(28)29)8-7-14-5-3-2-4-6-14/h2-6,9-10,12-13,18H,7-8,11H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyVBQMQFNHVCPEBE-UHFFFAOYSA-N
XLogP2.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10162841
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 90981057
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid
CID 104983226

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid (CID 174418138) is 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid is CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid?
The InChIKey is VBQMQFNHVCPEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-13(24-19(26)11-15-9-16(22)12-17(23)10-15)20(27)25-18(21(28)29)8-7-14-5-3-2-4-6-14/h2-6,9-10,12-13,18H,7-8,11H2,1H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid?
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid has a molecular weight of 404.41 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 174418138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).