(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide

C13H18N2O7 — CID 136810471

IUPAC(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide
SMILESO=C(N/N=C\c1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C13H18N2O7/c16-6-9(18)10(19)11(20)12(21)13(22)15-14-5-7-3-1-2-4-8(7)17/h1-5,9-12,16-21H,6H2,(H,15,22)/b14-5-/t9-,10+,11-,12-/m0/s1
InChIKeyHKMXVWDLNKWZHA-WGBZBXAESA-N
MW314.29 g/mol
LogP-2.72
Rot. Bonds7

About (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide

(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide (PubChem CID 136810471) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide
PubChem CID136810471
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide
SMILESO=C(N/N=C\c1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C13H18N2O7/c16-6-9(18)10(19)11(20)12(21)13(22)15-14-5-7-3-1-2-4-8(7)17/h1-5,9-12,16-21H,6H2,(H,15,22)/b14-5-/t9-,10+,11-,12-/m0/s1
InChIKeyHKMXVWDLNKWZHA-WGBZBXAESA-N
XLogP-2.72
TPSA162.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 5-2.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-chlorophenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide
CID 6060051
(2S)-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135688184
(2R)-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 135674788
(2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide
CID 137081252
2-amino-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 177413584
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 135764403
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 135400268
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]amino]acetamide
CID 177478603
3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoate
CID 135683195
N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]decanediamide
CID 135555032
2-amino-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-hydroxypropanamide
CID 137255353

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide?
The IUPAC name of (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide (CID 136810471) is (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide is O=C(N/N=C\c1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide?
The InChIKey is HKMXVWDLNKWZHA-WGBZBXAESA-N. The full InChI is InChI=1S/C13H18N2O7/c16-6-9(18)10(19)11(20)12(21)13(22)15-14-5-7-3-1-2-4-8(7)17/h1-5,9-12,16-21H,6H2,(H,15,22)/b14-5-/t9-,10+,11-,12-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide?
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide has a molecular weight of 314.29 g/mol, XLogP of -2.72, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide is sourced from PubChem (CID 136810471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).