methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

C21H33NO6S — CID 135064321

IUPACmethyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H33NO6S/c1-6-7-8-12-15-17(22-20(24)28-21(2,3)4)18(19(23)27-5)29(25,26)16-13-10-9-11-14-16/h9-11,13-14,17-18H,6-8,12,15H2,1-5H3,(H,22,24)/t17-,18?/m0/s1
InChIKeyCTIQIDRSDNRFPP-ZENAZSQFSA-N
MW427.56 g/mol
LogP3.87
Rot. Bonds10

About methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (PubChem CID 135064321) has the molecular formula C21H33NO6S and a molecular weight of 427.56 g/mol. Its IUPAC name is methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.

Molecular Properties

Compound Namemethyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
PubChem CID135064321
Molecular FormulaC21H33NO6S
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Namemethyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H33NO6S/c1-6-7-8-12-15-17(22-20(24)28-21(2,3)4)18(19(23)27-5)29(25,26)16-13-10-9-11-14-16/h9-11,13-14,17-18H,6-8,12,15H2,1-5H3,(H,22,24)/t17-,18?/m0/s1
InChIKeyCTIQIDRSDNRFPP-ZENAZSQFSA-N
XLogP3.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate 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 (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (CID 135064321) is methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.
What is the SMILES notation for methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The canonical SMILES for methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is CCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The InChIKey is CTIQIDRSDNRFPP-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H33NO6S/c1-6-7-8-12-15-17(22-20(24)28-21(2,3)4)18(19(23)27-5)29(25,26)16-13-10-9-11-14-16/h9-11,13-14,17-18H,6-8,12,15H2,1-5H3,(H,22,24)/t17-,18?/m0/s1.
What are the key properties of methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate has a molecular weight of 427.56 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is sourced from PubChem (CID 135064321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).