benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate

C19H30N4O6S — CID 155056221

IUPACbenzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)N1CC[C@](N)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H30N4O6S/c1-18(2,3)29-17(25)21-10-11-22-30(26,27)23-12-9-19(20,14-23)16(24)28-13-15-7-5-4-6-8-15/h4-8,22H,9-14,20H2,1-3H3,(H,21,25)/t19-/m1/s1
InChIKeyNJWWIRHORZTJJS-LJQANCHMSA-N
MW442.54 g/mol
LogP0.49
Rot. Bonds8

About benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate

benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate (PubChem CID 155056221) has the molecular formula C19H30N4O6S and a molecular weight of 442.54 g/mol. Its IUPAC name is benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate
PubChem CID155056221
Molecular FormulaC19H30N4O6S
Molecular Weight442.54 g/mol
Exact Mass442.19
IUPAC Namebenzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)N1CC[C@](N)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H30N4O6S/c1-18(2,3)29-17(25)21-10-11-22-30(26,27)23-12-9-19(20,14-23)16(24)28-13-15-7-5-4-6-8-15/h4-8,22H,9-14,20H2,1-3H3,(H,21,25)/t19-/m1/s1
InChIKeyNJWWIRHORZTJJS-LJQANCHMSA-N
XLogP0.49
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate
CID 134520739
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
benzyl (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 101222864
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate (CID 155056221) is benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)NCCNS(=O)(=O)N1CC[C@](N)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate?
The InChIKey is NJWWIRHORZTJJS-LJQANCHMSA-N. The full InChI is InChI=1S/C19H30N4O6S/c1-18(2,3)29-17(25)21-10-11-22-30(26,27)23-12-9-19(20,14-23)16(24)28-13-15-7-5-4-6-8-15/h4-8,22H,9-14,20H2,1-3H3,(H,21,25)/t19-/m1/s1.
What are the key properties of benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate?
benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 155056221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).