[[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate

C17H23N3O7 — CID 42627784

IUPAC[[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate
SMILESCCCC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](C=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-9,11,13-16,20,23-24H,2,6H2,1H3,(H,18,25)(H,19,22)/t11-,13-,14-,15-,16?/m1/s1
InChIKeyALZPOLWNERMWMF-ALTVCHKUSA-N
MW381.39 g/mol
LogP-0.33
Rot. Bonds7

About [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate

[[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate (PubChem CID 42627784) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate
PubChem CID42627784
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name[[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate
SMILESCCCC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](C=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-9,11,13-16,20,23-24H,2,6H2,1H3,(H,18,25)(H,19,22)/t11-,13-,14-,15-,16?/m1/s1
InChIKeyALZPOLWNERMWMF-ALTVCHKUSA-N
XLogP-0.33
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate with MolForge

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Related Compounds

[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate
CID 166449404
[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate
CID 137332107
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
3-methylbut-2-enyl N-phenylcarbamate
CID 824835
N-phenyl-N',N'-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide
CID 118017065
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
dodecyl N-phenylcarbamate
CID 521818
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
CID 139295403
[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate
CID 155753147

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate?
The IUPAC name of [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate (CID 42627784) is [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate.
What is the SMILES notation for [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate?
The canonical SMILES for [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate is CCCC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](C=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate?
The InChIKey is ALZPOLWNERMWMF-ALTVCHKUSA-N. The full InChI is InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-9,11,13-16,20,23-24H,2,6H2,1H3,(H,18,25)(H,19,22)/t11-,13-,14-,15-,16?/m1/s1.
What are the key properties of [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate?
[[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate has a molecular weight of 381.39 g/mol, XLogP of -0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate is sourced from PubChem (CID 42627784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).