(2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide

C13H20N2O7 — CID 102513203

IUPAC(2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide
SMILESNc1ccccc1NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H20N2O7/c14-6-3-1-2-4-7(6)15-13(22)12(21)11(20)10(19)9(18)8(17)5-16/h1-4,8-12,16-21H,5,14H2,(H,15,22)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyJQTOPRCLVJFSLQ-RMPHRYRLSA-N
MW316.31 g/mol
LogP-3.00
Rot. Bonds7

About (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide

(2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide (PubChem CID 102513203) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide
PubChem CID102513203
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name(2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide
SMILESNc1ccccc1NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H20N2O7/c14-6-3-1-2-4-7(6)15-13(22)12(21)11(20)10(19)9(18)8(17)5-16/h1-4,8-12,16-21H,5,14H2,(H,15,22)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyJQTOPRCLVJFSLQ-RMPHRYRLSA-N
XLogP-3.00
TPSA176.50 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 5-3.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide with MolForge

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Related Compounds

(2R,3S,4R,5R)-N-(2-fluorophenyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 72548624
(2S,3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-phenylheptanamide
CID 7921985
(2R,3R,4R)-2,3,4,5-tetrahydroxy-N-phenylpentanamide
CID 54295332
(2R,3R,4R)-N-(4-aminophenyl)-2,3,4,5-tetrahydroxypentanamide
CID 54431167
(2R,3S,4S)-5-(2-aminoanilino)pentane-1,2,3,4-tetrol
CID 25169850
(2R)-2-amino-N-(2-aminophenyl)propanamide;hydrochloride
CID 131153716
N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide
CID 3718203
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(4-methoxyphenyl)hexanamide
CID 72548867
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
CID 54607151
[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67241631
N-(2-aminophenyl)-2-ethylsulfinylpropanamide
CID 61303245

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide (CID 102513203) is (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide is Nc1ccccc1NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide?
The InChIKey is JQTOPRCLVJFSLQ-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H20N2O7/c14-6-3-1-2-4-7(6)15-13(22)12(21)11(20)10(19)9(18)8(17)5-16/h1-4,8-12,16-21H,5,14H2,(H,15,22)/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide?
(2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide has a molecular weight of 316.31 g/mol, XLogP of -3.00, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide is sourced from PubChem (CID 102513203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).