3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid

C13H23NO4 — CID 103153013

IUPAC3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)C1CCC(C)CC1)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-9-3-5-10(6-4-9)13(17)14-8-11(18-2)7-12(15)16/h9-11H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRKHZLQIVCYMWNK-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.42
Rot. Bonds6

About 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid

3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid (PubChem CID 103153013) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid
PubChem CID103153013
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)C1CCC(C)CC1)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-9-3-5-10(6-4-9)13(17)14-8-11(18-2)7-12(15)16/h9-11H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRKHZLQIVCYMWNK-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 103152990
3-methoxy-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 103153048
4-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methoxybutanoic acid
CID 103152614
4-(2-cyclopropylpropanoylamino)-3-methoxybutanoic acid
CID 103153368
4-[(2-aminocyclopentanecarbonyl)amino]-3-methoxybutanoic acid
CID 103157199
3-methoxy-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103157063
3-methoxy-4-(piperidine-2-carbonylamino)butanoic acid
CID 103157185
4-amino-N-(2,3-dimethoxypropyl)cyclohexane-1-carboxamide
CID 114100069
4-(cyclobutylcarbamoylamino)-3-methoxybutanoic acid
CID 103153423
4-[[2-(cyclopropylmethylamino)acetyl]amino]-3-methoxybutanoic acid
CID 103156988
4-[[2-(cyclopropylamino)acetyl]amino]-3-methoxybutanoic acid
CID 103157367
3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 103152560

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid (CID 103153013) is 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid is COC(CNC(=O)C1CCC(C)CC1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid?
The InChIKey is RKHZLQIVCYMWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-3-5-10(6-4-9)13(17)14-8-11(18-2)7-12(15)16/h9-11H,3-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid?
3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 103153013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).