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

C12H26N4O4S — CID 140599352

IUPAC(2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid
SMILESCN1CCC[C@H]1CCN(C)S(=O)(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C12H26N4O4S/c1-15-8-3-4-10(15)6-9-16(2)21(19,20)14-7-5-11(13)12(17)18/h10-11,14H,3-9,13H2,1-2H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyQULWRCBBJOFKJB-QWRGUYRKSA-N
MW322.43 g/mol
LogP-0.96
Rot. Bonds9

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

(2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid (PubChem CID 140599352) has the molecular formula C12H26N4O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid
PubChem CID140599352
Molecular FormulaC12H26N4O4S
Molecular Weight322.43 g/mol
Exact Mass322.17
IUPAC Name(2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid
SMILESCN1CCC[C@H]1CCN(C)S(=O)(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C12H26N4O4S/c1-15-8-3-4-10(15)6-9-16(2)21(19,20)14-7-5-11(13)12(17)18/h10-11,14H,3-9,13H2,1-2H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyQULWRCBBJOFKJB-QWRGUYRKSA-N
XLogP-0.96
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid (CID 140599352) is (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid is CN1CCC[C@H]1CCN(C)S(=O)(=O)NCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid?
The InChIKey is QULWRCBBJOFKJB-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H26N4O4S/c1-15-8-3-4-10(15)6-9-16(2)21(19,20)14-7-5-11(13)12(17)18/h10-11,14H,3-9,13H2,1-2H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid?
(2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid has a molecular weight of 322.43 g/mol, XLogP of -0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]sulfamoyl]amino]butanoic acid is sourced from PubChem (CID 140599352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).