3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H22N2O6S — CID 168704254

IUPAC3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)SC1CC(=O)N(CC(NC(=O)OC(C)(C)C)C(=O)O)C1
InChIInChI=1S/C14H22N2O6S/c1-8(17)23-9-5-11(18)16(6-9)7-10(12(19)20)15-13(21)22-14(2,3)4/h9-10H,5-7H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyKQOYGQWLEWWCJI-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.84
Rot. Bonds5

About 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 168704254) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID168704254
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)SC1CC(=O)N(CC(NC(=O)OC(C)(C)C)C(=O)O)C1
InChIInChI=1S/C14H22N2O6S/c1-8(17)23-9-5-11(18)16(6-9)7-10(12(19)20)15-13(21)22-14(2,3)4/h9-10H,5-7H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyKQOYGQWLEWWCJI-UHFFFAOYSA-N
XLogP0.84
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid 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

(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168701474
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168661576
(2S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168674691
(2S)-4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 168665852
S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704528
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168704238
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 168704262
2-acetamido-3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propanoic acid
CID 104511158
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 168713093

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 168704254) is 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(=O)SC1CC(=O)N(CC(NC(=O)OC(C)(C)C)C(=O)O)C1.
What is the InChIKey of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is KQOYGQWLEWWCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-8(17)23-9-5-11(18)16(6-9)7-10(12(19)20)15-13(21)22-14(2,3)4/h9-10H,5-7H2,1-4H3,(H,15,21)(H,19,20).
What are the key properties of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 346.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 168704254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).