2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid

C13H24N2O5 — CID 102633263

IUPAC2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)N(C)C1CCCCC1O)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-15(10-5-3-4-6-11(10)16)13(19)14-9(12(17)18)7-8-20-2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyZDMZFJVCEXFKRD-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.42
Rot. Bonds6

About 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid

2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid (PubChem CID 102633263) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid
PubChem CID102633263
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)N(C)C1CCCCC1O)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-15(10-5-3-4-6-11(10)16)13(19)14-9(12(17)18)7-8-20-2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyZDMZFJVCEXFKRD-UHFFFAOYSA-N
XLogP0.42
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102633310
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 63656361
4-methoxy-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 62479901
(2R)-2-[[methyl-(2-methylcyclohexyl)carbamoyl]amino]pentanoic acid
CID 107566610
4-hydroxy-2-[[methyl-(2-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 55004627
2-[4-methoxybutan-2-yl(methyl)amino]cyclohexan-1-ol
CID 102636514
2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methoxybutanoic acid
CID 62480415
2-(cyclohexylcarbamoylamino)-4-methoxybutanoic acid
CID 62478798
(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107143266
(2R)-2-[[cyclopentyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566149
2-[(2,2-dimethylcyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 107175397

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid (CID 102633263) is 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)N(C)C1CCCCC1O)C(=O)O.
What is the InChIKey of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid?
The InChIKey is ZDMZFJVCEXFKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-15(10-5-3-4-6-11(10)16)13(19)14-9(12(17)18)7-8-20-2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid?
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 102633263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).