3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid

C14H26N2O3 — CID 113287750

IUPAC3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid
SMILESCC(C)CCCCNC(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H26N2O3/c1-11(2)5-3-4-9-15-14(19)16(12-6-7-12)10-8-13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyOPPWQXCHAVXYBH-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.46
Rot. Bonds9

About 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid

3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid (PubChem CID 113287750) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid
PubChem CID113287750
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid
SMILESCC(C)CCCCNC(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H26N2O3/c1-11(2)5-3-4-9-15-14(19)16(12-6-7-12)10-8-13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyOPPWQXCHAVXYBH-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
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

4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 55001169
3-[cyclopropyl-[3-(methanesulfonamido)propylcarbamoyl]amino]propanoic acid
CID 106340311
4-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 102865736
3-[cyclopropyl-[methyl(3-methylbutyl)carbamoyl]amino]propanoic acid
CID 61429269
7-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]heptanoic acid
CID 102865277
6-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287805
3-[cyclopropyl(2,2-dimethylpropylcarbamoyl)amino]propanoic acid
CID 61209232
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
2-[cyclopropyl-[3-(dimethylamino)propylcarbamoyl]amino]acetic acid
CID 54978981
3-[cyclopropyl-[[2-(ethylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 61200800
2-[[[cyclopropyl(3-methylbutyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 79004991
5-[[cyclopentyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686476

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid (CID 113287750) is 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid is CC(C)CCCCNC(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid?
The InChIKey is OPPWQXCHAVXYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11(2)5-3-4-9-15-14(19)16(12-6-7-12)10-8-13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid?
3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 113287750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).