3-(octan-4-ylcarbamoylamino)propanoic acid

C12H24N2O3 — CID 106020663

IUPAC3-(octan-4-ylcarbamoylamino)propanoic acid
SMILESCCCCC(CCC)NC(=O)NCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-3-5-7-10(6-4-2)14-12(17)13-9-8-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyHEDTYUXSVFKDRC-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.12
Rot. Bonds9

About 3-(octan-4-ylcarbamoylamino)propanoic acid

3-(octan-4-ylcarbamoylamino)propanoic acid (PubChem CID 106020663) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-(octan-4-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(octan-4-ylcarbamoylamino)propanoic acid
PubChem CID106020663
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-(octan-4-ylcarbamoylamino)propanoic acid
SMILESCCCCC(CCC)NC(=O)NCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-3-5-7-10(6-4-2)14-12(17)13-9-8-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyHEDTYUXSVFKDRC-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
1-heptan-4-yl-3-pentylurea
CID 123857321
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid
CID 174259171
1-butyl-3-hexan-3-ylurea
CID 115596662
3-(methylamino)-N-octan-4-ylpropanamide
CID 106025922
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
N-octan-4-ylpentanamide
CID 91803774
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
CID 135251442
1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea
CID 129287958

Frequently Asked Questions

What is the IUPAC name of 3-(octan-4-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(octan-4-ylcarbamoylamino)propanoic acid (CID 106020663) is 3-(octan-4-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(octan-4-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(octan-4-ylcarbamoylamino)propanoic acid is CCCCC(CCC)NC(=O)NCCC(=O)O.
What is the InChIKey of 3-(octan-4-ylcarbamoylamino)propanoic acid?
The InChIKey is HEDTYUXSVFKDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-5-7-10(6-4-2)14-12(17)13-9-8-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(octan-4-ylcarbamoylamino)propanoic acid?
3-(octan-4-ylcarbamoylamino)propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octan-4-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106020663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).