(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid

C11H21NO9 — CID 15548827

IUPAC(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
SMILESCC(=O)N[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)C[C@H](O)C(=O)O
InChIInChI=1S/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6-,7+,8+,9-,10+/m0/s1
InChIKeyREORMAHRVILHOU-AZDAQJLHSA-N
MW311.29 g/mol
LogP-4.24
Rot. Bonds9

About (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid

(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid (PubChem CID 15548827) has the molecular formula C11H21NO9 and a molecular weight of 311.29 g/mol. Its IUPAC name is (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
PubChem CID15548827
Molecular FormulaC11H21NO9
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Name(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
SMILESCC(=O)N[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)C[C@H](O)C(=O)O
InChIInChI=1S/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6-,7+,8+,9-,10+/m0/s1
InChIKeyREORMAHRVILHOU-AZDAQJLHSA-N
XLogP-4.24
TPSA187.78 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.29
LogP ≤ 5-4.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic 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
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid
CID 87655537
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
CID 59366497
2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
CID 74947454
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
CID 171378058
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
(2R,4R)-2,5-dihydroxy-4-methylpentanoic acid
CID 141248339
phosphoric acid;(2R,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid
CID 87191491

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid?
The IUPAC name of (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid (CID 15548827) is (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid.
What is the SMILES notation for (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid?
The canonical SMILES for (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid is CC(=O)N[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)C[C@H](O)C(=O)O.
What is the InChIKey of (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid?
The InChIKey is REORMAHRVILHOU-AZDAQJLHSA-N. The full InChI is InChI=1S/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6-,7+,8+,9-,10+/m0/s1.
What are the key properties of (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid?
(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid has a molecular weight of 311.29 g/mol, XLogP of -4.24, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid is sourced from PubChem (CID 15548827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).