3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid

C15H17NO6 — CID 86737896

IUPAC3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid
SMILESC=CCNc1ccc(CC(=O)OC(=O)C(O)CC(=O)O)cc1
InChIInChI=1S/C15H17NO6/c1-2-7-16-11-5-3-10(4-6-11)8-14(20)22-15(21)12(17)9-13(18)19/h2-6,12,16-17H,1,7-9H2,(H,18,19)
InChIKeyYPINYTAPMDUFMC-UHFFFAOYSA-N
MW307.30 g/mol
LogP0.73
Rot. Bonds8

About 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid

3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid (PubChem CID 86737896) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid
PubChem CID86737896
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid
SMILESC=CCNc1ccc(CC(=O)OC(=O)C(O)CC(=O)O)cc1
InChIInChI=1S/C15H17NO6/c1-2-7-16-11-5-3-10(4-6-11)8-14(20)22-15(21)12(17)9-13(18)19/h2-6,12,16-17H,1,7-9H2,(H,18,19)
InChIKeyYPINYTAPMDUFMC-UHFFFAOYSA-N
XLogP0.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic 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

3-[4-(prop-2-enylamino)phenyl]propanoic acid
CID 21163444
3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid
CID 175128503
N,4-bis(prop-2-enyl)aniline
CID 68976817
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
4-(3-carboxy-2-hydroxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid;ethene
CID 87593463
1-[4-(prop-2-enylamino)phenyl]ethanone
CID 21163521
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
4-(prop-2-enylamino)benzaldehyde
CID 13020046
3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
CID 113420057
(4-phenylphenyl)methyl 2-(4-acetamidophenyl)acetate
CID 8611518

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid?
The IUPAC name of 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid (CID 86737896) is 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid.
What is the SMILES notation for 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid?
The canonical SMILES for 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid is C=CCNc1ccc(CC(=O)OC(=O)C(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid?
The InChIKey is YPINYTAPMDUFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-2-7-16-11-5-3-10(4-6-11)8-14(20)22-15(21)12(17)9-13(18)19/h2-6,12,16-17H,1,7-9H2,(H,18,19).
What are the key properties of 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid?
3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid has a molecular weight of 307.30 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid is sourced from PubChem (CID 86737896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).