methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate

C13H15NO4 — CID 131859284

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC=CC=O
InChIInChI=1S/C13H15NO4/c1-18-13(17)12(14-7-2-8-15)9-10-3-5-11(16)6-4-10/h2-8,12,14,16H,9H2,1H3/t12-/m0/s1
InChIKeyDOWGWICOGXHMPK-LBPRGKRZSA-N
MW249.27 g/mol
LogP0.78
Rot. Bonds6

About methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate (PubChem CID 131859284) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate
PubChem CID131859284
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC=CC=O
InChIInChI=1S/C13H15NO4/c1-18-13(17)12(14-7-2-8-15)9-10-3-5-11(16)6-4-10/h2-8,12,14,16H,9H2,1H3/t12-/m0/s1
InChIKeyDOWGWICOGXHMPK-LBPRGKRZSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate 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

methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
propyl (2S)-2-formamido-3-(4-hydroxyphenyl)propanoate
CID 14214037
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate (CID 131859284) is methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC=CC=O.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate?
The InChIKey is DOWGWICOGXHMPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-13(17)12(14-7-2-8-15)9-10-3-5-11(16)6-4-10/h2-8,12,14,16H,9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate has a molecular weight of 249.27 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-(3-oxoprop-1-enylamino)propanoate is sourced from PubChem (CID 131859284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).