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

C15H28N2O3 — CID 106020595

IUPAC3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid
SMILESCCCCC(CCC)NC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C15H28N2O3/c1-3-5-7-12(6-4-2)16-15(20)17-13(10-14(18)19)11-8-9-11/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAIYHYANYPDVLGV-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.90
Rot. Bonds10

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

3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid (PubChem CID 106020595) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid
PubChem CID106020595
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid
SMILESCCCCC(CCC)NC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C15H28N2O3/c1-3-5-7-12(6-4-2)16-15(20)17-13(10-14(18)19)11-8-9-11/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAIYHYANYPDVLGV-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
3-[[(2S)-2-aminopentanoyl]amino]-3-cyclopropylpropanoic acid
CID 103870481
1-cyclopentyl-3-octan-4-ylurea
CID 103729065
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid
CID 69372005
3-cyclopropyl-3-(2-cyclopropylethylcarbamoylamino)propanoic acid
CID 82003378
2-(1-cyclohexylpropylcarbamoylamino)hexanoic acid
CID 62406894
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
3-cyclopropyl-3-[2-(dimethylamino)propylcarbamoylamino]propanoic acid
CID 82003164
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
3-cyclopropyl-3-(2-cyclopropylpropan-2-ylcarbamoylamino)propanoic acid
CID 114111558

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid (CID 106020595) is 3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid is CCCCC(CCC)NC(=O)NC(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid?
The InChIKey is AIYHYANYPDVLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-3-5-7-12(6-4-2)16-15(20)17-13(10-14(18)19)11-8-9-11/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid?
3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid has a molecular weight of 284.40 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-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106020595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).