(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione

C15H21NO7 — CID 90850426

IUPAC(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione
SMILESN[C@@H](Cc1ccccc1)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H21NO7/c16-9(6-8-4-2-1-3-5-8)11(19)13(21)15(23)14(22)12(20)10(18)7-17/h1-5,9-10,12,14-15,17-18,20,22-23H,6-7,16H2/t9-,10+,12+,14-,15-/m0/s1
InChIKeyZVSAIEPAXDRNMX-ZKXXGFDRSA-N
MW327.33 g/mol
LogP-2.87
Rot. Bonds9

About (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione

(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione (PubChem CID 90850426) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione.

Molecular Properties

Compound Name(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione
PubChem CID90850426
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione
SMILESN[C@@H](Cc1ccccc1)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H21NO7/c16-9(6-8-4-2-1-3-5-8)11(19)13(21)15(23)14(22)12(20)10(18)7-17/h1-5,9-10,12,14-15,17-18,20,22-23H,6-7,16H2/t9-,10+,12+,14-,15-/m0/s1
InChIKeyZVSAIEPAXDRNMX-ZKXXGFDRSA-N
XLogP-2.87
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.33
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione with MolForge

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Related Compounds

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CID 20504562
(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
CID 57124775
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one
CID 141075119
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
CID 158081872
CID 158081872
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione?
The IUPAC name of (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione (CID 90850426) is (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione.
What is the SMILES notation for (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione?
The canonical SMILES for (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione is N[C@@H](Cc1ccccc1)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione?
The InChIKey is ZVSAIEPAXDRNMX-ZKXXGFDRSA-N. The full InChI is InChI=1S/C15H21NO7/c16-9(6-8-4-2-1-3-5-8)11(19)13(21)15(23)14(22)12(20)10(18)7-17/h1-5,9-10,12,14-15,17-18,20,22-23H,6-7,16H2/t9-,10+,12+,14-,15-/m0/s1.
What are the key properties of (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione?
(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione has a molecular weight of 327.33 g/mol, XLogP of -2.87, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione is sourced from PubChem (CID 90850426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).