4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H25NO4 — CID 107214845

IUPAC4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N[C@@H]1CCCC[C@H]1O)C(=O)O
InChIInChI=1S/C14H25NO4/c1-9(2)14(3,13(18)19)8-12(17)15-10-6-4-5-7-11(10)16/h9-11,16H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t10-,11-,14?/m1/s1
InChIKeyQAOXSPGZMSXUQS-HRQHSXBYSA-N
MW271.36 g/mol
LogP1.54
Rot. Bonds5

About 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 107214845) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID107214845
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N[C@@H]1CCCC[C@H]1O)C(=O)O
InChIInChI=1S/C14H25NO4/c1-9(2)14(3,13(18)19)8-12(17)15-10-6-4-5-7-11(10)16/h9-11,16H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t10-,11-,14?/m1/s1
InChIKeyQAOXSPGZMSXUQS-HRQHSXBYSA-N
XLogP1.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 107214845) is 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N[C@@H]1CCCC[C@H]1O)C(=O)O.
What is the InChIKey of 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is QAOXSPGZMSXUQS-HRQHSXBYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(2)14(3,13(18)19)8-12(17)15-10-6-4-5-7-11(10)16/h9-11,16H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t10-,11-,14?/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 107214845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).