(2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid

C13H23N3O6S — CID 168680225

IUPAC(2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid
SMILESCC(=O)N[C@@H](CCCCN1CC(CS(N)(=O)=O)CC1=O)C(=O)O
InChIInChI=1S/C13H23N3O6S/c1-9(17)15-11(13(19)20)4-2-3-5-16-7-10(6-12(16)18)8-23(14,21)22/h10-11H,2-8H2,1H3,(H,15,17)(H,19,20)(H2,14,21,22)/t10?,11-/m0/s1
InChIKeyQASVWRSZIBFVRX-DTIOYNMSSA-N
MW349.41 g/mol
LogP-1.12
Rot. Bonds9

About (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid

(2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid (PubChem CID 168680225) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid
PubChem CID168680225
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name(2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid
SMILESCC(=O)N[C@@H](CCCCN1CC(CS(N)(=O)=O)CC1=O)C(=O)O
InChIInChI=1S/C13H23N3O6S/c1-9(17)15-11(13(19)20)4-2-3-5-16-7-10(6-12(16)18)8-23(14,21)22/h10-11H,2-8H2,1H3,(H,15,17)(H,19,20)(H2,14,21,22)/t10?,11-/m0/s1
InChIKeyQASVWRSZIBFVRX-DTIOYNMSSA-N
XLogP-1.12
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-hydroxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681907
[1-(3-methoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681092
[1-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680737
[1-(3-ethoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680855
[1-(3,3-diethoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680812
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168680298
(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 168713093
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanedioic acid
CID 168680383
[5-oxo-1-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide
CID 168681920
[1-(3-amino-2-hydroxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681848
(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303
2-[[2-[[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]acetyl]amino]acetyl]amino]acetic acid
CID 168681853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid?
The IUPAC name of (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid (CID 168680225) is (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid is CC(=O)N[C@@H](CCCCN1CC(CS(N)(=O)=O)CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid?
The InChIKey is QASVWRSZIBFVRX-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-9(17)15-11(13(19)20)4-2-3-5-16-7-10(6-12(16)18)8-23(14,21)22/h10-11H,2-8H2,1H3,(H,15,17)(H,19,20)(H2,14,21,22)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid?
(2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid has a molecular weight of 349.41 g/mol, XLogP of -1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 168680225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).