3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid

C13H22N2O4 — CID 23790627

IUPAC3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid
SMILESCC(=O)NCC1CCC(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C13H22N2O4/c1-9(16)15-8-10-2-4-11(5-3-10)13(19)14-7-6-12(17)18/h10-11H,2-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyLJSDWLKEDDDWER-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.52
Rot. Bonds6

About 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid

3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 23790627) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid
PubChem CID23790627
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid
SMILESCC(=O)NCC1CCC(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C13H22N2O4/c1-9(16)15-8-10-2-4-11(5-3-10)13(19)14-7-6-12(17)18/h10-11H,2-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyLJSDWLKEDDDWER-UHFFFAOYSA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 148996235
3-[(3-aminocyclopentanecarbonyl)amino]propanoic acid
CID 66009608
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532227
N-[[4-(aminomethyl)cyclohexyl]methyl]acetamide
CID 45119594
N-[(4-methylcyclohexyl)methyl]acetamide;propan-2-one
CID 143490450
N-[[4-[(cyclopentanecarbonylamino)methyl]cyclohexyl]methyl]cyclopentanecarboxamide
CID 125471839
N-(cyclobutylmethyl)cyclopropanecarboxamide
CID 60757387
3-(cyclopent-3-ene-1-carbonylamino)propanoic acid
CID 64767078
6-(cyclobutanecarbonylamino)hexanoic acid
CID 16786054
3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid
CID 146940022
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid (CID 23790627) is 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid is CC(=O)NCC1CCC(C(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is LJSDWLKEDDDWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(16)15-8-10-2-4-11(5-3-10)13(19)14-7-6-12(17)18/h10-11H,2-8H2,1H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid?
3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 23790627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).