4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

C8H15N3O6S — CID 11065863

IUPAC4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCS(=O)(=O)C(CC(=O)NCNC(=O)CN)C(=O)O
InChIInChI=1S/C8H15N3O6S/c1-18(16,17)5(8(14)15)2-6(12)10-4-11-7(13)3-9/h5H,2-4,9H2,1H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyNJBWDDWJOHMWTI-UHFFFAOYSA-N
MW281.29 g/mol
LogP-2.98
Rot. Bonds7

About 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 11065863) has the molecular formula C8H15N3O6S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID11065863
Molecular FormulaC8H15N3O6S
Molecular Weight281.29 g/mol
Exact Mass281.07
IUPAC Name4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCS(=O)(=O)C(CC(=O)NCNC(=O)CN)C(=O)O
InChIInChI=1S/C8H15N3O6S/c1-18(16,17)5(8(14)15)2-6(12)10-4-11-7(13)3-9/h5H,2-4,9H2,1H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyNJBWDDWJOHMWTI-UHFFFAOYSA-N
XLogP-2.98
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-2.98
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (CID 11065863) is 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is CS(=O)(=O)C(CC(=O)NCNC(=O)CN)C(=O)O.
What is the InChIKey of 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is NJBWDDWJOHMWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O6S/c1-18(16,17)5(8(14)15)2-6(12)10-4-11-7(13)3-9/h5H,2-4,9H2,1H3,(H,10,12)(H,11,13)(H,14,15).
What are the key properties of 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid has a molecular weight of 281.29 g/mol, XLogP of -2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-aminoacetyl)amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 11065863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).