3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid

C13H24N2O3 — CID 63244224

IUPAC3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
SMILESCC1CCC(CNC(=O)NC(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-9-3-5-11(6-4-9)8-14-13(18)15-10(2)7-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOEEOBUWWMYXTJF-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.98
Rot. Bonds5

About 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid

3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid (PubChem CID 63244224) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
PubChem CID63244224
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
SMILESCC1CCC(CNC(=O)NC(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-9-3-5-11(6-4-9)8-14-13(18)15-10(2)7-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOEEOBUWWMYXTJF-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-3,3-dimethylbutan-2-yl]-3-[(4-methylcyclohexyl)methyl]urea
CID 99807482
4-hydroxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244717
(2R)-2-[(3-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 107414492
5-[(4-ethylcyclohexyl)methylcarbamoylamino]hexanoic acid
CID 82845189
2-[(4-methylcyclohexyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 55174095
5-(cyclobutylmethylcarbamoylamino)hexanoic acid
CID 82846581
4-methoxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244716
2-methyl-3-[(3-methylcyclopentyl)methylcarbamoylamino]butanoic acid
CID 107414476
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
1-(cyclopentylmethyl)-3-propan-2-ylurea
CID 84521639
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid (CID 63244224) is 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid is CC1CCC(CNC(=O)NC(C)CC(=O)O)CC1.
What is the InChIKey of 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid?
The InChIKey is OEEOBUWWMYXTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-3-5-11(6-4-9)8-14-13(18)15-10(2)7-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid?
3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 63244224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).