2-phenyl-3-(4-phenylbutanoylamino)propanoic acid

C19H21NO3 — CID 119254757

IUPAC2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
SMILESO=C(CCCc1ccccc1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H21NO3/c21-18(13-7-10-15-8-3-1-4-9-15)20-14-17(19(22)23)16-11-5-2-6-12-16/h1-6,8-9,11-12,17H,7,10,13-14H2,(H,20,21)(H,22,23)
InChIKeyKQRFXXXVOLLEQH-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.99
Rot. Bonds8

About 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid

2-phenyl-3-(4-phenylbutanoylamino)propanoic acid (PubChem CID 119254757) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
PubChem CID119254757
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
SMILESO=C(CCCc1ccccc1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H21NO3/c21-18(13-7-10-15-8-3-1-4-9-15)20-14-17(19(22)23)16-11-5-2-6-12-16/h1-6,8-9,11-12,17H,7,10,13-14H2,(H,20,21)(H,22,23)
InChIKeyKQRFXXXVOLLEQH-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 119254555
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
3-(6-aminohexanoylamino)-2-phenylpropanoic acid
CID 62883152
(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 94888525
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid
CID 119254809
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535
N-(3-hydroxy-2-methylpropyl)-4-phenylbutanamide
CID 65037096
(2S)-2,5-diphenylpentanoic acid
CID 7054365
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid?
The IUPAC name of 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid (CID 119254757) is 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid?
The canonical SMILES for 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid is O=C(CCCc1ccccc1)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid?
The InChIKey is KQRFXXXVOLLEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-18(13-7-10-15-8-3-1-4-9-15)20-14-17(19(22)23)16-11-5-2-6-12-16/h1-6,8-9,11-12,17H,7,10,13-14H2,(H,20,21)(H,22,23).
What are the key properties of 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid?
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(4-phenylbutanoylamino)propanoic acid is sourced from PubChem (CID 119254757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).