(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid

C10H14FNO7S2 — CID 168674998

IUPAC(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CSC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H14FNO7S2/c11-21(18,19)5-6-1-8(13)12(2-6)7(10(16)17)3-20-4-9(14)15/h6-7H,1-5H2,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeyYZQHGMARHZUPTA-MLWJPKLSSA-N
MW343.35 g/mol
LogP-0.59
Rot. Bonds8

About (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid

(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 168674998) has the molecular formula C10H14FNO7S2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
PubChem CID168674998
Molecular FormulaC10H14FNO7S2
Molecular Weight343.35 g/mol
Exact Mass343.02
IUPAC Name(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CSC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H14FNO7S2/c11-21(18,19)5-6-1-8(13)12(2-6)7(10(16)17)3-20-4-9(14)15/h6-7H,1-5H2,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeyYZQHGMARHZUPTA-MLWJPKLSSA-N
XLogP-0.59
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
6-amino-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674969
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168674989
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674669
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168674934
3-(4-chlorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674932
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168674696
(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674692

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid (CID 168674998) is (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid is O=C(O)CSC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The InChIKey is YZQHGMARHZUPTA-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H14FNO7S2/c11-21(18,19)5-6-1-8(13)12(2-6)7(10(16)17)3-20-4-9(14)15/h6-7H,1-5H2,(H,14,15)(H,16,17)/t6?,7-/m0/s1.
What are the key properties of (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 343.35 g/mol, XLogP of -0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 168674998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).