S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate

C13H21N3O4S — CID 59400537

IUPACS-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate
SMILESCC[C@@H](C(N)=O)N1CC(CNC(=O)CSC(C)=O)CC1=O
InChIInChI=1S/C13H21N3O4S/c1-3-10(13(14)20)16-6-9(4-12(16)19)5-15-11(18)7-21-8(2)17/h9-10H,3-7H2,1-2H3,(H2,14,20)(H,15,18)/t9?,10-/m0/s1
InChIKeyJOPKPZREGZLCDE-AXDSSHIGSA-N
MW315.40 g/mol
LogP-0.51
Rot. Bonds7

About S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate

S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate (PubChem CID 59400537) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate
PubChem CID59400537
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameS-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate
SMILESCC[C@@H](C(N)=O)N1CC(CNC(=O)CSC(C)=O)CC1=O
InChIInChI=1S/C13H21N3O4S/c1-3-10(13(14)20)16-6-9(4-12(16)19)5-15-11(18)7-21-8(2)17/h9-10H,3-7H2,1-2H3,(H2,14,20)(H,15,18)/t9?,10-/m0/s1
InChIKeyJOPKPZREGZLCDE-AXDSSHIGSA-N
XLogP-0.51
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate (CID 59400537) is S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate is CC[C@@H](C(N)=O)N1CC(CNC(=O)CSC(C)=O)CC1=O.
What is the InChIKey of S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate?
The InChIKey is JOPKPZREGZLCDE-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-10(13(14)20)16-6-9(4-12(16)19)5-15-11(18)7-21-8(2)17/h9-10H,3-7H2,1-2H3,(H2,14,20)(H,15,18)/t9?,10-/m0/s1.
What are the key properties of S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate?
S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate has a molecular weight of 315.40 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 59400537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).