[[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate

C21H24N4O4 — CID 170200341

IUPAC[[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate
SMILESC[C@H]([C@@H]1CCC(N=[N+]=[N-])C(O)O1)N(Cc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24N4O4/c1-15(19-13-12-18(23-24-22)21(27)28-19)25(14-16-8-4-2-5-9-16)29-20(26)17-10-6-3-7-11-17/h2-11,15,18-19,21,27H,12-14H2,1H3/t15-,18?,19+,21?/m1/s1
InChIKeyKFTWQHWFGPHQBL-PJABQADQSA-N
MW396.45 g/mol
LogP3.83
Rot. Bonds7

About [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate

[[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate (PubChem CID 170200341) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate.

Molecular Properties

Compound Name[[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate
PubChem CID170200341
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate
SMILESC[C@H]([C@@H]1CCC(N=[N+]=[N-])C(O)O1)N(Cc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24N4O4/c1-15(19-13-12-18(23-24-22)21(27)28-19)25(14-16-8-4-2-5-9-16)29-20(26)17-10-6-3-7-11-17/h2-11,15,18-19,21,27H,12-14H2,1H3/t15-,18?,19+,21?/m1/s1
InChIKeyKFTWQHWFGPHQBL-PJABQADQSA-N
XLogP3.83
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173217
benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 164844023
benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 167546569
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
CID 164843841
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol
CID 167588805
benzyl N-[(1R)-1-[(2S)-5-azido-6-[(1R,2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266388
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266421
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167542985
benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 167266438
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 164843890
[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate
CID 90984151

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate?
The IUPAC name of [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate (CID 170200341) is [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate.
What is the SMILES notation for [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate?
The canonical SMILES for [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate is C[C@H]([C@@H]1CCC(N=[N+]=[N-])C(O)O1)N(Cc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate?
The InChIKey is KFTWQHWFGPHQBL-PJABQADQSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(19-13-12-18(23-24-22)21(27)28-19)25(14-16-8-4-2-5-9-16)29-20(26)17-10-6-3-7-11-17/h2-11,15,18-19,21,27H,12-14H2,1H3/t15-,18?,19+,21?/m1/s1.
What are the key properties of [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate?
[[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate has a molecular weight of 396.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate is sourced from PubChem (CID 170200341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).