(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid

C10H16N2O4S — CID 168695770

IUPAC(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1CC(C(N)=O)CC1=O
InChIInChI=1S/C10H16N2O4S/c1-17-3-2-7(10(15)16)12-5-6(9(11)14)4-8(12)13/h6-7H,2-5H2,1H3,(H2,11,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyJYWNSOOAPDKYNV-MLWJPKLSSA-N
MW260.31 g/mol
LogP-0.47
Rot. Bonds6

About (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid

(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid (PubChem CID 168695770) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
PubChem CID168695770
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1CC(C(N)=O)CC1=O
InChIInChI=1S/C10H16N2O4S/c1-17-3-2-7(10(15)16)12-5-6(9(11)14)4-8(12)13/h6-7H,2-5H2,1H3,(H2,11,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyJYWNSOOAPDKYNV-MLWJPKLSSA-N
XLogP-0.47
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168500023
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-(diaminomethylideneamino)pentanoic acid
CID 168695905
(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168680339
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168695710
(3R)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 168695754
4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 43353443
(2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(2-fluorophenyl)propanoic acid
CID 168695935
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 168695925
1-(5-amino-1-carboxypentyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690337
2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid (CID 168695770) is (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N1CC(C(N)=O)CC1=O.
What is the InChIKey of (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The InChIKey is JYWNSOOAPDKYNV-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-17-3-2-7(10(15)16)12-5-6(9(11)14)4-8(12)13/h6-7H,2-5H2,1H3,(H2,11,14)(H,15,16)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid has a molecular weight of 260.31 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 168695770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).