(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid

C10H18N2O5S2 — CID 168680339

IUPAC(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid
SMILESCSCC[C@@H](C(=O)O)N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C10H18N2O5S2/c1-18-3-2-8(10(14)15)12-5-7(4-9(12)13)6-19(11,16)17/h7-8H,2-6H2,1H3,(H,14,15)(H2,11,16,17)/t7?,8-/m0/s1
InChIKeyZGYYYFZCLGYXJN-MQWKRIRWSA-N
MW310.40 g/mol
LogP-0.67
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid

(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 168680339) has the molecular formula C10H18N2O5S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID168680339
Molecular FormulaC10H18N2O5S2
Molecular Weight310.40 g/mol
Exact Mass310.07
IUPAC Name(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid
SMILESCSCC[C@@H](C(=O)O)N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C10H18N2O5S2/c1-18-3-2-8(10(14)15)12-5-7(4-9(12)13)6-19(11,16)17/h7-8H,2-6H2,1H3,(H,14,15)(H2,11,16,17)/t7?,8-/m0/s1
InChIKeyZGYYYFZCLGYXJN-MQWKRIRWSA-N
XLogP-0.67
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanedioic acid
CID 168680383
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168680298
(2S)-5-methoxy-5-oxo-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680322
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-4-phenylbutanoic acid
CID 168680411
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770
(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonamide
CID 168680649
(2R,3S)-3-methyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680118
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168500023
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
[1-[(2S)-1-hydroxypropan-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680344

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid (CID 168680339) is (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid is CSCC[C@@H](C(=O)O)N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is ZGYYYFZCLGYXJN-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H18N2O5S2/c1-18-3-2-8(10(14)15)12-5-7(4-9(12)13)6-19(11,16)17/h7-8H,2-6H2,1H3,(H,14,15)(H2,11,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid?
(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 310.40 g/mol, XLogP of -0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 168680339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).