(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid

C12H25N3O4S — CID 70945356

IUPAC(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid
SMILESCN1CCCC1CCN(C)S(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C12H25N3O4S/c1-14-7-3-4-10(14)5-8-15(2)20(18,19)9-6-11(13)12(16)17/h10-11H,3-9,13H2,1-2H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyUWNMXTMNVAFAJW-DTIOYNMSSA-N
MW307.42 g/mol
LogP-0.47
Rot. Bonds8

About (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid

(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid (PubChem CID 70945356) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid
PubChem CID70945356
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Name(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid
SMILESCN1CCCC1CCN(C)S(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C12H25N3O4S/c1-14-7-3-4-10(14)5-8-15(2)20(18,19)9-6-11(13)12(16)17/h10-11H,3-9,13H2,1-2H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyUWNMXTMNVAFAJW-DTIOYNMSSA-N
XLogP-0.47
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid (CID 70945356) is (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid is CN1CCCC1CCN(C)S(=O)(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid?
The InChIKey is UWNMXTMNVAFAJW-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-14-7-3-4-10(14)5-8-15(2)20(18,19)9-6-11(13)12(16)17/h10-11H,3-9,13H2,1-2H3,(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid?
(2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid has a molecular weight of 307.42 g/mol, XLogP of -0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamoyl]butanoic acid is sourced from PubChem (CID 70945356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).