2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid

C12H21NO4 — CID 21201072

IUPAC2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(14)11(12(16)17)13-10(15)7-9-5-3-2-4-6-9/h8-9,11,14H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyZZERSBFESYCLOH-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.91
Rot. Bonds5

About 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid

2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid (PubChem CID 21201072) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid
PubChem CID21201072
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(14)11(12(16)17)13-10(15)7-9-5-3-2-4-6-9/h8-9,11,14H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyZZERSBFESYCLOH-UHFFFAOYSA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid (CID 21201072) is 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid?
The InChIKey is ZZERSBFESYCLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(14)11(12(16)17)13-10(15)7-9-5-3-2-4-6-9/h8-9,11,14H,2-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid?
2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 21201072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).