(2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid

C12H23N3O3 — CID 56635989

IUPAC(2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H23N3O3/c1-7(2)5-10(14-15-13)11(16)6-9(8(3)4)12(17)18/h7-11,16H,5-6H2,1-4H3,(H,17,18)/t9-,10-,11-/m0/s1
InChIKeyARUXYBZRARXEHR-DCAQKATOSA-N
MW257.33 g/mol
LogP2.82
Rot. Bonds8

About (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid

(2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid (PubChem CID 56635989) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid.

Molecular Properties

Compound Name(2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid
PubChem CID56635989
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H23N3O3/c1-7(2)5-10(14-15-13)11(16)6-9(8(3)4)12(17)18/h7-11,16H,5-6H2,1-4H3,(H,17,18)/t9-,10-,11-/m0/s1
InChIKeyARUXYBZRARXEHR-DCAQKATOSA-N
XLogP2.82
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid?
The IUPAC name of (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid (CID 56635989) is (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid.
What is the SMILES notation for (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid?
The canonical SMILES for (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid is CC(C)C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid?
The InChIKey is ARUXYBZRARXEHR-DCAQKATOSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-7(2)5-10(14-15-13)11(16)6-9(8(3)4)12(17)18/h7-11,16H,5-6H2,1-4H3,(H,17,18)/t9-,10-,11-/m0/s1.
What are the key properties of (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid?
(2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-azido-4-hydroxy-7-methyl-2-propan-2-yloctanoic acid is sourced from PubChem (CID 56635989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).