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

C19H21NO3 — CID 119252366

IUPAC3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
SMILESCCC(C(=O)Nc1ccc(CCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-2-17(15-6-4-3-5-7-15)19(23)20-16-11-8-14(9-12-16)10-13-18(21)22/h3-9,11-12,17H,2,10,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyRDIPCKFNLZBCTR-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.84
Rot. Bonds7

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

3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid (PubChem CID 119252366) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
PubChem CID119252366
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
SMILESCCC(C(=O)Nc1ccc(CCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-2-17(15-6-4-3-5-7-15)19(23)20-16-11-8-14(9-12-16)10-13-18(21)22/h3-9,11-12,17H,2,10,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyRDIPCKFNLZBCTR-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
2-[4-[[(2S)-2-phenylbutanoyl]amino]phenyl]acetate
CID 6955755
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
N-(4-hydroxyphenyl)-2-phenylbutanamide
CID 17708
(2S)-2-phenyl-N-(4-propan-2-ylphenyl)butanamide
CID 803292
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
2-phenyl-N-pyridin-1-ium-4-ylbutanamide
CID 3621180
N-(4-cyanophenyl)-2-phenylbutanamide
CID 4632444
N-(2-benzamidoethyl)-4-(2-phenylbutanoylamino)benzamide
CID 121063165
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
CID 107570295
N-(3-ethylphenyl)-2-phenylbutanamide
CID 2931545

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid (CID 119252366) is 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid is CCC(C(=O)Nc1ccc(CCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid?
The InChIKey is RDIPCKFNLZBCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-17(15-6-4-3-5-7-15)19(23)20-16-11-8-14(9-12-16)10-13-18(21)22/h3-9,11-12,17H,2,10,13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid?
3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 119252366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).