(2S,4R)-2-azido-4-methylhexanoic acid

C7H13N3O2 — CID 12016927

IUPAC(2S,4R)-2-azido-4-methylhexanoic acid
SMILESCC[C@@H](C)C[C@H](N=[N+]=[N-])C(=O)O
InChIInChI=1S/C7H13N3O2/c1-3-5(2)4-6(7(11)12)9-10-8/h5-6H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyJYNNRJQXRMOHRP-RITPCOANSA-N
MW171.20 g/mol
LogP2.19
Rot. Bonds5

About (2S,4R)-2-azido-4-methylhexanoic acid

(2S,4R)-2-azido-4-methylhexanoic acid (PubChem CID 12016927) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2S,4R)-2-azido-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-azido-4-methylhexanoic acid
PubChem CID12016927
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name(2S,4R)-2-azido-4-methylhexanoic acid
SMILESCC[C@@H](C)C[C@H](N=[N+]=[N-])C(=O)O
InChIInChI=1S/C7H13N3O2/c1-3-5(2)4-6(7(11)12)9-10-8/h5-6H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyJYNNRJQXRMOHRP-RITPCOANSA-N
XLogP2.19
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4R)-2-azido-4-methylhexanoic acid?
The IUPAC name of (2S,4R)-2-azido-4-methylhexanoic acid (CID 12016927) is (2S,4R)-2-azido-4-methylhexanoic acid.
What is the SMILES notation for (2S,4R)-2-azido-4-methylhexanoic acid?
The canonical SMILES for (2S,4R)-2-azido-4-methylhexanoic acid is CC[C@@H](C)C[C@H](N=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S,4R)-2-azido-4-methylhexanoic acid?
The InChIKey is JYNNRJQXRMOHRP-RITPCOANSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-5(2)4-6(7(11)12)9-10-8/h5-6H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-2-azido-4-methylhexanoic acid?
(2S,4R)-2-azido-4-methylhexanoic acid has a molecular weight of 171.20 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-azido-4-methylhexanoic acid is sourced from PubChem (CID 12016927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).