2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid

C18H19NO4 — CID 70598523

IUPAC2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(NC(=O)C(CO)c2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-12(18(22)23)13-7-9-15(10-8-13)19-17(21)16(11-20)14-5-3-2-4-6-14/h2-10,12,16,20H,11H2,1H3,(H,19,21)(H,22,23)
InChIKeyHPAKYMPLQZSEEK-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.59
Rot. Bonds6

About 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid

2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid (PubChem CID 70598523) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
PubChem CID70598523
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(NC(=O)C(CO)c2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-12(18(22)23)13-7-9-15(10-8-13)19-17(21)16(11-20)14-5-3-2-4-6-14/h2-10,12,16,20H,11H2,1H3,(H,19,21)(H,22,23)
InChIKeyHPAKYMPLQZSEEK-UHFFFAOYSA-N
XLogP2.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenyl-N-(4-propan-2-ylphenyl)butanamide
CID 803292
3-hydroxy-N-methyl-2-phenylpropanamide
CID 13215111
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;hydrate
CID 139796091
2-phenylpropanoic acid;dihydrochloride
CID 162109025
N-(4-hydroxyphenyl)-2-phenylbutanamide
CID 17708
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
N-(4-cyanophenyl)-2-phenylbutanamide
CID 4632444

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid (CID 70598523) is 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid is CC(C(=O)O)c1ccc(NC(=O)C(CO)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid?
The InChIKey is HPAKYMPLQZSEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(18(22)23)13-7-9-15(10-8-13)19-17(21)16(11-20)14-5-3-2-4-6-14/h2-10,12,16,20H,11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid?
2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 70598523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).