(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid

C15H28N2O12 — CID 87655537

IUPAC(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid
SMILESCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.CC(O)C(N)C(=O)O
InChIInChI=1S/C11H19NO9.C4H9NO3/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13;1-2(6)3(5)4(7)8/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21);2-3,6H,5H2,1H3,(H,7,8)/t5-,7+,8+,9+,10+;/m0./s1
InChIKeyBTHNFGJEKBEFAZ-CBSHMQKXSA-N
MW428.39 g/mol
LogP-5.25
Rot. Bonds11

About (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid

(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid (PubChem CID 87655537) has the molecular formula C15H28N2O12 and a molecular weight of 428.39 g/mol. Its IUPAC name is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid
PubChem CID87655537
Molecular FormulaC15H28N2O12
Molecular Weight428.39 g/mol
Exact Mass428.16
IUPAC Name(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid
SMILESCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.CC(O)C(N)C(=O)O
InChIInChI=1S/C11H19NO9.C4H9NO3/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13;1-2(6)3(5)4(7)8/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21);2-3,6H,5H2,1H3,(H,7,8)/t5-,7+,8+,9+,10+;/m0./s1
InChIKeyBTHNFGJEKBEFAZ-CBSHMQKXSA-N
XLogP-5.25
TPSA268.17 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.39
LogP ≤ 5-5.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid with MolForge

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Related Compounds

(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
CID 101270334
2-amino-3-hydroxybutanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174656695
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid
CID 140685415
(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
CID 59366497
(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
CID 100931509
(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
CID 15548827
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67356128
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 86617048
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid
CID 19098050
(2R,3S)-2-amino-3-hydroxybutanoic acid;(2R)-2-amino-3-hydroxypropanoic acid
CID 87257146
(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid?
The IUPAC name of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid (CID 87655537) is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid.
What is the SMILES notation for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid?
The canonical SMILES for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid is CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.CC(O)C(N)C(=O)O.
What is the InChIKey of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid?
The InChIKey is BTHNFGJEKBEFAZ-CBSHMQKXSA-N. The full InChI is InChI=1S/C11H19NO9.C4H9NO3/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13;1-2(6)3(5)4(7)8/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21);2-3,6H,5H2,1H3,(H,7,8)/t5-,7+,8+,9+,10+;/m0./s1.
What are the key properties of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid?
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid has a molecular weight of 428.39 g/mol, XLogP of -5.25, 11 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid is sourced from PubChem (CID 87655537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).