methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate

C16H20N2O6S — CID 21019794

IUPACmethyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate
SMILES[C-]#[N+]c1cccc(CC(CCS(C)(=O)=O)(NC(=O)OC)C(=O)OC)c1
InChIInChI=1S/C16H20N2O6S/c1-17-13-7-5-6-12(10-13)11-16(14(19)23-2,18-15(20)24-3)8-9-25(4,21)22/h5-7,10H,8-9,11H2,2-4H3,(H,18,20)
InChIKeyMTWJZEBUWQFZDY-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.48
Rot. Bonds7

About methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate

methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate (PubChem CID 21019794) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate
PubChem CID21019794
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Namemethyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate
SMILES[C-]#[N+]c1cccc(CC(CCS(C)(=O)=O)(NC(=O)OC)C(=O)OC)c1
InChIInChI=1S/C16H20N2O6S/c1-17-13-7-5-6-12(10-13)11-16(14(19)23-2,18-15(20)24-3)8-9-25(4,21)22/h5-7,10H,8-9,11H2,2-4H3,(H,18,20)
InChIKeyMTWJZEBUWQFZDY-UHFFFAOYSA-N
XLogP1.48
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate 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-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate?
The IUPAC name of methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate (CID 21019794) is methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate.
What is the SMILES notation for methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate?
The canonical SMILES for methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate is [C-]#[N+]c1cccc(CC(CCS(C)(=O)=O)(NC(=O)OC)C(=O)OC)c1.
What is the InChIKey of methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate?
The InChIKey is MTWJZEBUWQFZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-17-13-7-5-6-12(10-13)11-16(14(19)23-2,18-15(20)24-3)8-9-25(4,21)22/h5-7,10H,8-9,11H2,2-4H3,(H,18,20).
What are the key properties of methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate?
methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate has a molecular weight of 368.41 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate is sourced from PubChem (CID 21019794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).