(2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate

C7H11N3O6S — CID 88661911

IUPAC(2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate
SMILESCC(C)[C@H](N)C(=O)O.O=C=NS(=O)(=O)N=C=O
InChIInChI=1S/C5H11NO2.C2N2O4S/c1-3(2)4(6)5(7)8;5-1-3-9(7,8)4-2-6/h3-4H,6H2,1-2H3,(H,7,8);/t4-;/m0./s1
InChIKeyYLGZXPAGQQTPRA-WCCKRBBISA-N
MW265.25 g/mol
LogP-1.04
Rot. Bonds4

About (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate

(2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate (PubChem CID 88661911) has the molecular formula C7H11N3O6S and a molecular weight of 265.25 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate
PubChem CID88661911
Molecular FormulaC7H11N3O6S
Molecular Weight265.25 g/mol
Exact Mass265.04
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate
SMILESCC(C)[C@H](N)C(=O)O.O=C=NS(=O)(=O)N=C=O
InChIInChI=1S/C5H11NO2.C2N2O4S/c1-3(2)4(6)5(7)8;5-1-3-9(7,8)4-2-6/h3-4H,6H2,1-2H3,(H,7,8);/t4-;/m0./s1
InChIKeyYLGZXPAGQQTPRA-WCCKRBBISA-N
XLogP-1.04
TPSA156.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate (CID 88661911) is (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate is CC(C)[C@H](N)C(=O)O.O=C=NS(=O)(=O)N=C=O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate?
The InChIKey is YLGZXPAGQQTPRA-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.C2N2O4S/c1-3(2)4(6)5(7)8;5-1-3-9(7,8)4-2-6/h3-4H,6H2,1-2H3,(H,7,8);/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate?
(2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate has a molecular weight of 265.25 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;sulfuryl diisocyanate is sourced from PubChem (CID 88661911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).