prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

C11H19NO4S — CID 90160712

IUPACprop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESC=CCOC(=O)[C@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4S/c1-5-6-15-9(13)8(7-17)12-10(14)16-11(2,3)4/h5,8,17H,1,6-7H2,2-4H3,(H,12,14)/t8-/m0/s1
InChIKeyWKYGQDYSVMPUIH-QMMMGPOBSA-N
MW261.34 g/mol
LogP1.54
Rot. Bonds5

About prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (PubChem CID 90160712) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
PubChem CID90160712
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Nameprop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESC=CCOC(=O)[C@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4S/c1-5-6-15-9(13)8(7-17)12-10(14)16-11(2,3)4/h5,8,17H,1,6-7H2,2-4H3,(H,12,14)/t8-/m0/s1
InChIKeyWKYGQDYSVMPUIH-QMMMGPOBSA-N
XLogP1.54
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate 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 prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The IUPAC name of prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (CID 90160712) is prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.
What is the SMILES notation for prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The canonical SMILES for prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is C=CCOC(=O)[C@H](CS)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The InChIKey is WKYGQDYSVMPUIH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-5-6-15-9(13)8(7-17)12-10(14)16-11(2,3)4/h5,8,17H,1,6-7H2,2-4H3,(H,12,14)/t8-/m0/s1.
What are the key properties of prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate has a molecular weight of 261.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 90160712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).