3-[methyl(octylcarbamoyl)amino]propanoic acid

C13H26N2O3 — CID 115569264

IUPAC3-[methyl(octylcarbamoyl)amino]propanoic acid
SMILESCCCCCCCCNC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-4-5-6-7-8-10-14-13(18)15(2)11-9-12(16)17/h3-11H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYHLOUXPVDXCPBK-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.46
Rot. Bonds10

About 3-[methyl(octylcarbamoyl)amino]propanoic acid

3-[methyl(octylcarbamoyl)amino]propanoic acid (PubChem CID 115569264) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[methyl(octylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(octylcarbamoyl)amino]propanoic acid
PubChem CID115569264
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[methyl(octylcarbamoyl)amino]propanoic acid
SMILESCCCCCCCCNC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-4-5-6-7-8-10-14-13(18)15(2)11-9-12(16)17/h3-11H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYHLOUXPVDXCPBK-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20527934
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61195850
6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
CID 113499758
7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid
CID 61183836
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
CID 88685642
CID 88685642
sodium 3-[methyl(tetradecanoyl)amino]propanoic acid
CID 22614079
3-[[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid
CID 107201708
3-[methyl-[2-(2-methylpentanoylamino)ethylcarbamoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(octylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(octylcarbamoyl)amino]propanoic acid (CID 115569264) is 3-[methyl(octylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(octylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(octylcarbamoyl)amino]propanoic acid is CCCCCCCCNC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl(octylcarbamoyl)amino]propanoic acid?
The InChIKey is YHLOUXPVDXCPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-4-5-6-7-8-10-14-13(18)15(2)11-9-12(16)17/h3-11H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[methyl(octylcarbamoyl)amino]propanoic acid?
3-[methyl(octylcarbamoyl)amino]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(octylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 115569264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).