(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H17NO7 — CID 141212230

IUPAC(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESNc1ccc(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C12H17NO7/c13-6-1-3-7(4-2-6)20-12(19)11(18)10(17)9(16)8(15)5-14/h1-4,8-11,14-18H,5,13H2/t8-,9-,10+,11-/m1/s1
InChIKeyXDGMQDJKGNNLJP-CHWFTXMASA-N
MW287.27 g/mol
LogP-2.39
Rot. Bonds6

About (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 141212230) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID141212230
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESNc1ccc(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C12H17NO7/c13-6-1-3-7(4-2-6)20-12(19)11(18)10(17)9(16)8(15)5-14/h1-4,8-11,14-18H,5,13H2/t8-,9-,10+,11-/m1/s1
InChIKeyXDGMQDJKGNNLJP-CHWFTXMASA-N
XLogP-2.39
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.27
LogP ≤ 5-2.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67241631
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate
CID 175427667
(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate
CID 175246483
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
(2R,3R,4R)-N-(4-aminophenyl)-2,3,4,5-tetrahydroxypentanamide
CID 54431167

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 141212230) is (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is Nc1ccc(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is XDGMQDJKGNNLJP-CHWFTXMASA-N. The full InChI is InChI=1S/C12H17NO7/c13-6-1-3-7(4-2-6)20-12(19)11(18)10(17)9(16)8(15)5-14/h1-4,8-11,14-18H,5,13H2/t8-,9-,10+,11-/m1/s1.
What are the key properties of (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 287.27 g/mol, XLogP of -2.39, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 141212230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).