4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide

C10H20N4O4S — CID 160708013

IUPAC4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
SMILESCC(C(=O)O)C(O)CN=[N+]=[N-].CCC(=O)NCCS
InChIInChI=1S/C5H9N3O3.C5H11NOS/c1-3(5(10)11)4(9)2-7-8-6;1-2-5(7)6-3-4-8/h3-4,9H,2H2,1H3,(H,10,11);8H,2-4H2,1H3,(H,6,7)
InChIKeyRRMGSOPCLMALKF-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.82
Rot. Bonds7

About 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide

4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide (PubChem CID 160708013) has the molecular formula C10H20N4O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
PubChem CID160708013
Molecular FormulaC10H20N4O4S
Molecular Weight292.36 g/mol
Exact Mass292.12
IUPAC Name4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
SMILESCC(C(=O)O)C(O)CN=[N+]=[N-].CCC(=O)NCCS
InChIInChI=1S/C5H9N3O3.C5H11NOS/c1-3(5(10)11)4(9)2-7-8-6;1-2-5(7)6-3-4-8/h3-4,9H,2H2,1H3,(H,10,11);8H,2-4H2,1H3,(H,6,7)
InChIKeyRRMGSOPCLMALKF-UHFFFAOYSA-N
XLogP0.82
TPSA135.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide?
The IUPAC name of 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide (CID 160708013) is 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide is CC(C(=O)O)C(O)CN=[N+]=[N-].CCC(=O)NCCS.
What is the InChIKey of 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide?
The InChIKey is RRMGSOPCLMALKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3.C5H11NOS/c1-3(5(10)11)4(9)2-7-8-6;1-2-5(7)6-3-4-8/h3-4,9H,2H2,1H3,(H,10,11);8H,2-4H2,1H3,(H,6,7).
What are the key properties of 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide?
4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide has a molecular weight of 292.36 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 160708013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).