benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate

C13H17N3O3 — CID 10849146

IUPACbenzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@H](O)[C@H](N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O3/c1-9(2)12(17)11(15-16-14)13(18)19-8-10-6-4-3-5-7-10/h3-7,9,11-12,17H,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyCXWABGGDXSFZFR-RYUDHWBXSA-N
MW263.30 g/mol
LogP2.43
Rot. Bonds6

About benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate

benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate (PubChem CID 10849146) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate
PubChem CID10849146
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namebenzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@H](O)[C@H](N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O3/c1-9(2)12(17)11(15-16-14)13(18)19-8-10-6-4-3-5-7-10/h3-7,9,11-12,17H,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyCXWABGGDXSFZFR-RYUDHWBXSA-N
XLogP2.43
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl 2-(4-azidophenyl)-3-methylbutanoate
CID 12798026
ethyl (2R,3R)-2-azido-3-hydroxy-5-phenylpentanoate
CID 58706122
CID 167638546
CID 167638546
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-isocyano-3-methylbutanoate
CID 25228999
[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate
CID 71762421
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154998654
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid
CID 102495581

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate (CID 10849146) is benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate is CC(C)[C@H](O)[C@H](N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate?
The InChIKey is CXWABGGDXSFZFR-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(2)12(17)11(15-16-14)13(18)19-8-10-6-4-3-5-7-10/h3-7,9,11-12,17H,8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate?
benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate has a molecular weight of 263.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 10849146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).