2-[octadec-2-ynoyl(propyl)amino]acetic acid

C23H41NO3 — CID 139609690

IUPAC2-[octadec-2-ynoyl(propyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCC#CC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C23H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24(20-4-2)21-23(26)27/h3-17,20-21H2,1-2H3,(H,26,27)
InChIKeyVNYLWZDJPVSYCV-UHFFFAOYSA-N
MW379.59 g/mol
LogP5.79
Rot. Bonds17

About 2-[octadec-2-ynoyl(propyl)amino]acetic acid

2-[octadec-2-ynoyl(propyl)amino]acetic acid (PubChem CID 139609690) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 2-[octadec-2-ynoyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[octadec-2-ynoyl(propyl)amino]acetic acid
PubChem CID139609690
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name2-[octadec-2-ynoyl(propyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCC#CC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C23H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24(20-4-2)21-23(26)27/h3-17,20-21H2,1-2H3,(H,26,27)
InChIKeyVNYLWZDJPVSYCV-UHFFFAOYSA-N
XLogP5.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[octadec-2-ynoyl(propyl)amino]acetic 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

2-[but-2-ynoyl(propyl)amino]acetic acid
CID 107986529
heptadec-2-ynoic acid
CID 22600366
2-[propyl(tridecanoyl)amino]acetic acid
CID 139609682
2-[propyl(prop-2-ynoyl)amino]acetic acid
CID 61012212
carbonic acid;tetradec-7-yne
CID 90353944
2-[propyl(undecyl)amino]acetic acid
CID 146831092
undec-3-yn-2-one
CID 15626863
2,2-dimethyltridec-4-yn-3-one
CID 15174370
octadeca-4,8-diynoic acid
CID 5312650
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375

Frequently Asked Questions

What is the IUPAC name of 2-[octadec-2-ynoyl(propyl)amino]acetic acid?
The IUPAC name of 2-[octadec-2-ynoyl(propyl)amino]acetic acid (CID 139609690) is 2-[octadec-2-ynoyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[octadec-2-ynoyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[octadec-2-ynoyl(propyl)amino]acetic acid is CCCCCCCCCCCCCCCC#CC(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[octadec-2-ynoyl(propyl)amino]acetic acid?
The InChIKey is VNYLWZDJPVSYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24(20-4-2)21-23(26)27/h3-17,20-21H2,1-2H3,(H,26,27).
What are the key properties of 2-[octadec-2-ynoyl(propyl)amino]acetic acid?
2-[octadec-2-ynoyl(propyl)amino]acetic acid has a molecular weight of 379.59 g/mol, XLogP of 5.79, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octadec-2-ynoyl(propyl)amino]acetic acid is sourced from PubChem (CID 139609690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).