3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid

C13H24N2O4 — CID 122018389

IUPAC3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid
SMILESCC(O)(CNC(=O)NCCC(=O)O)C1CCCCC1
InChIInChI=1S/C13H24N2O4/c1-13(19,10-5-3-2-4-6-10)9-15-12(18)14-8-7-11(16)17/h10,19H,2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIJRSRJVYAODWPI-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.09
Rot. Bonds6

About 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid

3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid (PubChem CID 122018389) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid
PubChem CID122018389
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid
SMILESCC(O)(CNC(=O)NCCC(=O)O)C1CCCCC1
InChIInChI=1S/C13H24N2O4/c1-13(19,10-5-3-2-4-6-10)9-15-12(18)14-8-7-11(16)17/h10,19H,2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIJRSRJVYAODWPI-UHFFFAOYSA-N
XLogP1.09
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclopentyl-2-hydroxypropyl)acetamide
CID 126988295
1-[(2S)-2-cyclohexyl-2-hydroxypropyl]-3-(2-pyridin-3-ylethyl)urea
CID 99831815
N-(2-cyclopropyl-2-hydroxypropyl)cyclohexanecarboxamide
CID 90499250
1-[(2S)-2-cyclopropyl-2-hydroxypropyl]-3-(2-phenoxyethyl)urea
CID 95986154
2-cyclohexyl-1-(propylamino)propan-2-ol
CID 62775287
3-(4-cyclohexylbutanoylamino)propanoic acid
CID 43241269
N-[(2S)-2-cyclohexyl-2-hydroxypropyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 124727432
N-(2-cyclohexyl-2-hydroxypropyl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 119048232
N-(2-cyclopropyl-2-hydroxypropyl)cyclobutanecarboxamide
CID 90499246
3-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 113411593
4-cyclopropyl-4-hydroxypentanoic acid
CID 66324061
4-(2-cyclopentyloxyethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002250

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid (CID 122018389) is 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid is CC(O)(CNC(=O)NCCC(=O)O)C1CCCCC1.
What is the InChIKey of 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid?
The InChIKey is IJRSRJVYAODWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(19,10-5-3-2-4-6-10)9-15-12(18)14-8-7-11(16)17/h10,19H,2-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid?
3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexyl-2-hydroxypropyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122018389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).