4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C16H29NO4 — CID 62552832

IUPAC4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC1CCC(CO)(NC(=O)CC(C)(C(=O)O)C(C)C)CC1
InChIInChI=1S/C16H29NO4/c1-11(2)15(4,14(20)21)9-13(19)17-16(10-18)7-5-12(3)6-8-16/h11-12,18H,5-10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyUBULGLOBOYLUQY-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.18
Rot. Bonds6

About 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 62552832) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID62552832
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC1CCC(CO)(NC(=O)CC(C)(C(=O)O)C(C)C)CC1
InChIInChI=1S/C16H29NO4/c1-11(2)15(4,14(20)21)9-13(19)17-16(10-18)7-5-12(3)6-8-16/h11-12,18H,5-10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyUBULGLOBOYLUQY-UHFFFAOYSA-N
XLogP2.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 62552832) is 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC1CCC(CO)(NC(=O)CC(C)(C(=O)O)C(C)C)CC1.
What is the InChIKey of 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is UBULGLOBOYLUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-11(2)15(4,14(20)21)9-13(19)17-16(10-18)7-5-12(3)6-8-16/h11-12,18H,5-10H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 62552832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).