2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid

C13H17NO4 — CID 55232605

IUPAC2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1cccc(O)c1
InChIInChI=1S/C13H17NO4/c1-3-7-14(9-15)13(2,12(17)18)10-5-4-6-11(16)8-10/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyVLYPOPMYWKKDML-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.56
Rot. Bonds6

About 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid

2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid (PubChem CID 55232605) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid
PubChem CID55232605
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1cccc(O)c1
InChIInChI=1S/C13H17NO4/c1-3-7-14(9-15)13(2,12(17)18)10-5-4-6-11(16)8-10/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyVLYPOPMYWKKDML-UHFFFAOYSA-N
XLogP1.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 63690009
2-[formyl(methyl)amino]-2-(3-hydroxyphenyl)propanoic acid
CID 63689636
2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689460
2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689107
2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 63689105
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497
2-amino-2-(3-hydroxyphenyl)butanoic acid
CID 21079809
2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid
CID 62399034
2-[ethyl(formyl)amino]-2-(4-ethylphenyl)propanoic acid
CID 55232403
2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 113235778
2-[acetyl(propyl)amino]-2-(3-methoxyphenyl)propanoic acid
CID 63701649
2-fluoro-2-(3-hydroxyphenyl)propanal
CID 105433688

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid (CID 55232605) is 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid is CCCN(C=O)C(C)(C(=O)O)c1cccc(O)c1.
What is the InChIKey of 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid?
The InChIKey is VLYPOPMYWKKDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-7-14(9-15)13(2,12(17)18)10-5-4-6-11(16)8-10/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid?
2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 55232605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).