4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

C11H21N3O6S — CID 10871018

IUPAC4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCC(C)[C@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H21N3O6S/c1-6(2)9(12)10(16)14-5-13-8(15)4-7(11(17)18)21(3,19)20/h6-7,9H,4-5,12H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1
InChIKeyTYAQAETVQUEQOU-NETXQHHPSA-N
MW323.37 g/mol
LogP-1.95
Rot. Bonds8

About 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 10871018) has the molecular formula C11H21N3O6S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID10871018
Molecular FormulaC11H21N3O6S
Molecular Weight323.37 g/mol
Exact Mass323.12
IUPAC Name4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCC(C)[C@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H21N3O6S/c1-6(2)9(12)10(16)14-5-13-8(15)4-7(11(17)18)21(3,19)20/h6-7,9H,4-5,12H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1
InChIKeyTYAQAETVQUEQOU-NETXQHHPSA-N
XLogP-1.95
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-1.95
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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (CID 10871018) is 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is CC(C)[C@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is TYAQAETVQUEQOU-NETXQHHPSA-N. The full InChI is InChI=1S/C11H21N3O6S/c1-6(2)9(12)10(16)14-5-13-8(15)4-7(11(17)18)21(3,19)20/h6-7,9H,4-5,12H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1.
What are the key properties of 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid has a molecular weight of 323.37 g/mol, XLogP of -1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 10871018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).