(2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid

C12H21NO4 — CID 54573852

IUPAC(2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](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)/t8-,11+/m1/s1
InChIKeyZZERSBFESYCLOH-KCJUWKMLSA-N
MW243.30 g/mol
LogP0.91
Rot. Bonds5

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

(2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid (PubChem CID 54573852) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid
PubChem CID54573852
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](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)/t8-,11+/m1/s1
InChIKeyZZERSBFESYCLOH-KCJUWKMLSA-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

Analyze (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid (CID 54573852) is (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid?
The InChIKey is ZZERSBFESYCLOH-KCJUWKMLSA-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)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-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 (2S,3R)-2-[(2-cyclohexylacetyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 54573852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).