tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C17H29N2O5S+ — CID 57169083

IUPACtert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(CC(N)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C17H28N2O5S/c1-11-7-6-8-19(11,16(23)24-17(3,4)5)15(22)13(9-14(18)21)10-25-12(2)20/h11,13H,6-10H2,1-5H3,(H-,18,21)/p+1/t11-,13?,19?/m1/s1
InChIKeyCFXKHNAKZKEHGA-CQPICDMCSA-O
MW373.50 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57169083) has the molecular formula C17H29N2O5S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57169083
Molecular FormulaC17H29N2O5S+
Molecular Weight373.50 g/mol
Exact Mass373.18
IUPAC Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(CC(N)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C17H28N2O5S/c1-11-7-6-8-19(11,16(23)24-17(3,4)5)15(22)13(9-14(18)21)10-25-12(2)20/h11,13H,6-10H2,1-5H3,(H-,18,21)/p+1/t11-,13?,19?/m1/s1
InChIKeyCFXKHNAKZKEHGA-CQPICDMCSA-O
XLogP2.22
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-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

tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57014295
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57020231
(2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 57023485
(2R)-1-[2-(acetylsulfanylmethyl)-4-(butylamino)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046220
tert-butyl (2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57085984
(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57179093
(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57216651
3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid
CID 57279475
tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57300402
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57302942
Tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71116032
Tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57169083) is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is CC(=O)SCC(CC(N)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is CFXKHNAKZKEHGA-CQPICDMCSA-O. The full InChI is InChI=1S/C17H28N2O5S/c1-11-7-6-8-19(11,16(23)24-17(3,4)5)15(22)13(9-14(18)21)10-25-12(2)20/h11,13H,6-10H2,1-5H3,(H-,18,21)/p+1/t11-,13?,19?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57169083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).