methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate

C16H23NO4S — CID 21019781

IUPACmethyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate
SMILESCOC(=O)NC(CCSC)(CCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H23NO4S/c1-20-14(18)16(11-12-22-3,17-15(19)21-2)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19)
InChIKeyXNHGSTODBYZGOD-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.64
Rot. Bonds8

About methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate

methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate (PubChem CID 21019781) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate
PubChem CID21019781
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate
SMILESCOC(=O)NC(CCSC)(CCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H23NO4S/c1-20-14(18)16(11-12-22-3,17-15(19)21-2)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19)
InChIKeyXNHGSTODBYZGOD-UHFFFAOYSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate 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 methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate?
The IUPAC name of methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate (CID 21019781) is methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate is COC(=O)NC(CCSC)(CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate?
The InChIKey is XNHGSTODBYZGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-20-14(18)16(11-12-22-3,17-15(19)21-2)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate?
methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate has a molecular weight of 325.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxycarbonylamino)-2-(2-methylsulfanylethyl)-4-phenylbutanoate is sourced from PubChem (CID 21019781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).