methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate

C15H17NO4 — CID 61300517

IUPACmethyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccccc1C#CCCO
InChIInChI=1S/C15H17NO4/c1-20-14(18)9-10-16-15(19)13-8-3-2-6-12(13)7-4-5-11-17/h2-3,6,8,17H,5,9-11H2,1H3,(H,16,19)
InChIKeyYIEOTHYJJHNTQC-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.71
Rot. Bonds5

About methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate

methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate (PubChem CID 61300517) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate
PubChem CID61300517
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccccc1C#CCCO
InChIInChI=1S/C15H17NO4/c1-20-14(18)9-10-16-15(19)13-8-3-2-6-12(13)7-4-5-11-17/h2-3,6,8,17H,5,9-11H2,1H3,(H,16,19)
InChIKeyYIEOTHYJJHNTQC-UHFFFAOYSA-N
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]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 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
2-(4-hydroxybut-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641420
N-[2-[ethyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62640326
N-[2-[cyclopropyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62978560
2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 60815894
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922339
2-(4-hydroxybut-1-ynyl)-N-(4-methylcyclohexyl)benzamide
CID 60816526
2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide
CID 61471494
3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
CID 104764882
N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 83115719
2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
CID 170465448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate (CID 61300517) is methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccccc1C#CCCO.
What is the InChIKey of methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate?
The InChIKey is YIEOTHYJJHNTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-20-14(18)9-10-16-15(19)13-8-3-2-6-12(13)7-4-5-11-17/h2-3,6,8,17H,5,9-11H2,1H3,(H,16,19).
What are the key properties of methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate?
methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate has a molecular weight of 275.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate is sourced from PubChem (CID 61300517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).