methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate

C17H30N2O5S — CID 70086645

IUPACmethyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)N[C@H](C(=O)N1CCCC1C(=O)OC)C(C)(C)SC(C)C
InChIInChI=1S/C17H30N2O5S/c1-7-24-16(22)18-13(17(4,5)25-11(2)3)14(20)19-10-8-9-12(19)15(21)23-6/h11-13H,7-10H2,1-6H3,(H,18,22)/t12?,13-/m1/s1
InChIKeyPZLPVDGHWXICPR-ZGTCLIOFSA-N
MW374.50 g/mol
LogP2.19
Rot. Bonds7

About methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate

methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 70086645) has the molecular formula C17H30N2O5S and a molecular weight of 374.50 g/mol. Its IUPAC name is methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID70086645
Molecular FormulaC17H30N2O5S
Molecular Weight374.50 g/mol
Exact Mass374.19
IUPAC Namemethyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)N[C@H](C(=O)N1CCCC1C(=O)OC)C(C)(C)SC(C)C
InChIInChI=1S/C17H30N2O5S/c1-7-24-16(22)18-13(17(4,5)25-11(2)3)14(20)19-10-8-9-12(19)15(21)23-6/h11-13H,7-10H2,1-6H3,(H,18,22)/t12?,13-/m1/s1
InChIKeyPZLPVDGHWXICPR-ZGTCLIOFSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-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

methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 57276493
butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
CID 21202165
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid
CID 169490696
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
ethyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 21202174
ethyl 1-(2-methoxypropanoyl)piperidine-2-carboxylate
CID 112688316
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 70022610
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate (CID 70086645) is methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate is CCOC(=O)N[C@H](C(=O)N1CCCC1C(=O)OC)C(C)(C)SC(C)C.
What is the InChIKey of methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is PZLPVDGHWXICPR-ZGTCLIOFSA-N. The full InChI is InChI=1S/C17H30N2O5S/c1-7-24-16(22)18-13(17(4,5)25-11(2)3)14(20)19-10-8-9-12(19)15(21)23-6/h11-13H,7-10H2,1-6H3,(H,18,22)/t12?,13-/m1/s1.
What are the key properties of methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 374.50 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70086645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).