4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid

C13H22N2O4S — CID 43353443

IUPAC4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)C1CC(=O)N(C(C)C)C1)C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-8(2)15-7-9(6-11(15)16)12(17)14-10(13(18)19)4-5-20-3/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyPZSHILNGXIJDHL-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.57
Rot. Bonds7

About 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid

4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid (PubChem CID 43353443) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
PubChem CID43353443
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)C1CC(=O)N(C(C)C)C1)C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-8(2)15-7-9(6-11(15)16)12(17)14-10(13(18)19)4-5-20-3/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyPZSHILNGXIJDHL-UHFFFAOYSA-N
XLogP0.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]pentanedioic acid
CID 61153323
(2R)-3-hydroxy-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 80749560
(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 61152983
2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 43353501
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 43355333
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-[(5-oxo-1-pentan-3-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 119349166
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 74662380
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 43170550
(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104906147
2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
CID 65220584

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid (CID 43353443) is 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid is CSCCC(NC(=O)C1CC(=O)N(C(C)C)C1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid?
The InChIKey is PZSHILNGXIJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-8(2)15-7-9(6-11(15)16)12(17)14-10(13(18)19)4-5-20-3/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid?
4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid has a molecular weight of 302.40 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43353443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).