methyl (2S,3S)-2-azido-3-methylpentanoate

C7H13N3O2 — CID 57194503

IUPACmethyl (2S,3S)-2-azido-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C7H13N3O2/c1-4-5(2)6(9-10-8)7(11)12-3/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyNTLKRMPYLPJNIZ-WDSKDSINSA-N
MW171.20 g/mol
LogP1.88
Rot. Bonds4

About methyl (2S,3S)-2-azido-3-methylpentanoate

methyl (2S,3S)-2-azido-3-methylpentanoate (PubChem CID 57194503) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (2S,3S)-2-azido-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-azido-3-methylpentanoate
PubChem CID57194503
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Namemethyl (2S,3S)-2-azido-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C7H13N3O2/c1-4-5(2)6(9-10-8)7(11)12-3/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyNTLKRMPYLPJNIZ-WDSKDSINSA-N
XLogP1.88
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
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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Related Compounds

methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
dimethyl (2R,3R)-2-azido-3-hydroxybutanedioate
CID 14249484
(2S,3S)-2-azido-3-methylpentanoyl chloride
CID 15953720
methyl (2S,3R)-2-azido-3-trimethylsilyloxybutanoate
CID 11148952
dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate
CID 10753806
dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate
CID 10490460
ethyl (2S)-2-azidopropanoate
CID 15266179
methyl 3-azido-2-(butan-2-ylamino)propanoate
CID 66427531
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
dimethyl (2S)-2-azidobutanedioate
CID 165151832
methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride
CID 18631415
methyl 2-azidohexanoate
CID 22742063

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-azido-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-azido-3-methylpentanoate (CID 57194503) is methyl (2S,3S)-2-azido-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-azido-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-azido-3-methylpentanoate is CC[C@H](C)[C@H](N=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-azido-3-methylpentanoate?
The InChIKey is NTLKRMPYLPJNIZ-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-4-5(2)6(9-10-8)7(11)12-3/h5-6H,4H2,1-3H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S,3S)-2-azido-3-methylpentanoate?
methyl (2S,3S)-2-azido-3-methylpentanoate has a molecular weight of 171.20 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-azido-3-methylpentanoate is sourced from PubChem (CID 57194503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).