2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid

C11H19N3O6S — CID 10925280

IUPAC2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid
SMILESCS(=O)(=O)C(CC(=O)NCNC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C11H19N3O6S/c1-21(19,20)8(11(17)18)5-9(15)13-6-14-10(16)7-3-2-4-12-7/h7-8,12H,2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t7-,8?/m0/s1
InChIKeySIYBORANPIUSHV-JAMMHHFISA-N
MW321.36 g/mol
LogP-2.18
Rot. Bonds7

About 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid

2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid (PubChem CID 10925280) has the molecular formula C11H19N3O6S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid.

Molecular Properties

Compound Name2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid
PubChem CID10925280
Molecular FormulaC11H19N3O6S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid
SMILESCS(=O)(=O)C(CC(=O)NCNC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C11H19N3O6S/c1-21(19,20)8(11(17)18)5-9(15)13-6-14-10(16)7-3-2-4-12-7/h7-8,12H,2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t7-,8?/m0/s1
InChIKeySIYBORANPIUSHV-JAMMHHFISA-N
XLogP-2.18
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 10637614
CID 10637614
CID 101033114
CID 101033114
CID 85214812
CID 85214812
CID 10871018
CID 10871018
CID 10902505
CID 10902505
CID 10935777
CID 10935777
CID 10980637
CID 10980637
CID 11001357
CID 11001357
CID 11065863
CID 11065863
CID 11077279
CID 11077279
CID 11129649
CID 11129649
CID 11131532
CID 11131532

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid?
The IUPAC name of 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid (CID 10925280) is 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid.
What is the SMILES notation for 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid?
The canonical SMILES for 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid is CS(=O)(=O)C(CC(=O)NCNC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid?
The InChIKey is SIYBORANPIUSHV-JAMMHHFISA-N. The full InChI is InChI=1S/C11H19N3O6S/c1-21(19,20)8(11(17)18)5-9(15)13-6-14-10(16)7-3-2-4-12-7/h7-8,12H,2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t7-,8?/m0/s1.
What are the key properties of 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid?
2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid has a molecular weight of 321.36 g/mol, XLogP of -2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid is sourced from PubChem (CID 10925280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).