3-(octan-4-ylcarbamoylamino)pentanoic acid

C14H28N2O3 — CID 106020637

IUPAC3-(octan-4-ylcarbamoylamino)pentanoic acid
SMILESCCCCC(CCC)NC(=O)NC(CC)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-7-9-12(8-5-2)16-14(19)15-11(6-3)10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOSNJGGVMFHRTAT-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.90
Rot. Bonds10

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

3-(octan-4-ylcarbamoylamino)pentanoic acid (PubChem CID 106020637) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(octan-4-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-(octan-4-ylcarbamoylamino)pentanoic acid
PubChem CID106020637
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-(octan-4-ylcarbamoylamino)pentanoic acid
SMILESCCCCC(CCC)NC(=O)NC(CC)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-7-9-12(8-5-2)16-14(19)15-11(6-3)10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOSNJGGVMFHRTAT-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020595
3-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 114004348
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
(2R)-2-amino-N-octan-4-ylbutanamide
CID 104878219
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991
1-butyl-3-hexan-3-ylurea
CID 115596662
2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid
CID 106020545
(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
CID 107839582
2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106019806

Frequently Asked Questions

What is the IUPAC name of 3-(octan-4-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-(octan-4-ylcarbamoylamino)pentanoic acid (CID 106020637) is 3-(octan-4-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-(octan-4-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-(octan-4-ylcarbamoylamino)pentanoic acid is CCCCC(CCC)NC(=O)NC(CC)CC(=O)O.
What is the InChIKey of 3-(octan-4-ylcarbamoylamino)pentanoic acid?
The InChIKey is OSNJGGVMFHRTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-7-9-12(8-5-2)16-14(19)15-11(6-3)10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(octan-4-ylcarbamoylamino)pentanoic acid?
3-(octan-4-ylcarbamoylamino)pentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octan-4-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106020637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).