ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate

C12H24N2O4 — CID 101229424

IUPACethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate
SMILESCCCCCCNC(=O)N[C@@H](CO)C(=O)OCC
InChIInChI=1S/C12H24N2O4/c1-3-5-6-7-8-13-12(17)14-10(9-15)11(16)18-4-2/h10,15H,3-9H2,1-2H3,(H2,13,14,17)/t10-/m0/s1
InChIKeyQVCNUBQMIULVDJ-JTQLQIEISA-N
MW260.33 g/mol
LogP0.79
Rot. Bonds9

About ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate

ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate (PubChem CID 101229424) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate
PubChem CID101229424
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nameethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate
SMILESCCCCCCNC(=O)N[C@@H](CO)C(=O)OCC
InChIInChI=1S/C12H24N2O4/c1-3-5-6-7-8-13-12(17)14-10(9-15)11(16)18-4-2/h10,15H,3-9H2,1-2H3,(H2,13,14,17)/t10-/m0/s1
InChIKeyQVCNUBQMIULVDJ-JTQLQIEISA-N
XLogP0.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate 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 ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate (CID 101229424) is ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate is CCCCCCNC(=O)N[C@@H](CO)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate?
The InChIKey is QVCNUBQMIULVDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O4/c1-3-5-6-7-8-13-12(17)14-10(9-15)11(16)18-4-2/h10,15H,3-9H2,1-2H3,(H2,13,14,17)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate?
ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate has a molecular weight of 260.33 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate is sourced from PubChem (CID 101229424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).