3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid

C13H24N2O4 — CID 81070037

IUPAC3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NC1CCCCC1O)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-2-9(7-12(17)18)8-14-13(19)15-10-5-3-4-6-11(10)16/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyWAHGXFLWTDHHNH-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.09
Rot. Bonds6

About 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid

3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 81070037) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid
PubChem CID81070037
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NC1CCCCC1O)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-2-9(7-12(17)18)8-14-13(19)15-10-5-3-4-6-11(10)16/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyWAHGXFLWTDHHNH-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

3-[(cyclohexylcarbamoylamino)methyl]pentanoic acid
CID 81066653
3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid
CID 82728333
3-[(cyclopentylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069465
1-[2-[cyclopropyl(methyl)amino]propyl]-3-(2-hydroxycyclohexyl)urea
CID 111104304
3-[[(2-phenylcyclopropyl)carbamoylamino]methyl]pentanoic acid
CID 81066840
3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 81069079
5-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-methyl-5-oxopentanoic acid
CID 107214806
3-[(thiolane-2-carbonylamino)methyl]pentanoic acid
CID 81066125
N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbutanamide
CID 104957388
3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 107222087
4-[(2-ethylcyclohexyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158850
3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid
CID 81066101

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid (CID 81070037) is 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NC1CCCCC1O)CC(=O)O.
What is the InChIKey of 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is WAHGXFLWTDHHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-2-9(7-12(17)18)8-14-13(19)15-10-5-3-4-6-11(10)16/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid?
3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic 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-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81070037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).