3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid

C14H26N2O4 — CID 66003800

IUPAC3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
SMILESCC1CCCC(N(C)C(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C14H26N2O4/c1-10-5-4-6-11(7-10)16(3)13(19)15-9-14(2,20)8-12(17)18/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKHJWCTBYVCWQPL-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.43
Rot. Bonds5

About 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid (PubChem CID 66003800) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
PubChem CID66003800
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
SMILESCC1CCCC(N(C)C(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C14H26N2O4/c1-10-5-4-6-11(7-10)16(3)13(19)15-9-14(2,20)8-12(17)18/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKHJWCTBYVCWQPL-UHFFFAOYSA-N
XLogP1.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
CID 66003598
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994
3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
CID 66002435
1-methyl-3-[2-(N-methylanilino)ethyl]-1-(3-methylcyclohexyl)urea
CID 112834837
2-methyl-2-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 79800820
4-[[cyclopropyl(propyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001609
4-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002836
2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 80541792
(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 114007276
3-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63043737
4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 104968130
3-[[cyclohexyl(methyl)carbamoyl]amino]-2,2-dimethylpropanoic acid
CID 113308086

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid (CID 66003800) is 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid is CC1CCCC(N(C)C(=O)NCC(C)(O)CC(=O)O)C1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The InChIKey is KHJWCTBYVCWQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-10-5-4-6-11(7-10)16(3)13(19)15-9-14(2,20)8-12(17)18/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 66003800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).