(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

C13H23NO9 — CID 100931509

IUPAC(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
SMILESCCCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C13H23NO9/c1-2-3-9(19)14-10(6(16)4-7(17)13(22)23)12(21)11(20)8(18)5-15/h6,8,10-12,15-16,18,20-21H,2-5H2,1H3,(H,14,19)(H,22,23)/t6-,8+,10+,11+,12+/m0/s1
InChIKeyPLJCRTKLLRMFCQ-ZNKBUBFTSA-N
MW337.33 g/mol
LogP-3.25
Rot. Bonds11

About (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid (PubChem CID 100931509) has the molecular formula C13H23NO9 and a molecular weight of 337.33 g/mol. Its IUPAC name is (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid.

Molecular Properties

Compound Name(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
PubChem CID100931509
Molecular FormulaC13H23NO9
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
SMILESCCCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C13H23NO9/c1-2-3-9(19)14-10(6(16)4-7(17)13(22)23)12(21)11(20)8(18)5-15/h6,8,10-12,15-16,18,20-21H,2-5H2,1H3,(H,14,19)(H,22,23)/t6-,8+,10+,11+,12+/m0/s1
InChIKeyPLJCRTKLLRMFCQ-ZNKBUBFTSA-N
XLogP-3.25
TPSA184.62 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 5-3.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid with MolForge

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Related Compounds

(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid
CID 87655537
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
CID 101270334
(4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid
CID 140685411
butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 87746367
(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
CID 59366497
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid
CID 140685415
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 157169982
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
CID 20622219
calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173185799
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid?
The IUPAC name of (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid (CID 100931509) is (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid.
What is the SMILES notation for (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid?
The canonical SMILES for (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid is CCCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid?
The InChIKey is PLJCRTKLLRMFCQ-ZNKBUBFTSA-N. The full InChI is InChI=1S/C13H23NO9/c1-2-3-9(19)14-10(6(16)4-7(17)13(22)23)12(21)11(20)8(18)5-15/h6,8,10-12,15-16,18,20-21H,2-5H2,1H3,(H,14,19)(H,22,23)/t6-,8+,10+,11+,12+/m0/s1.
What are the key properties of (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid?
(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid has a molecular weight of 337.33 g/mol, XLogP of -3.25, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid is sourced from PubChem (CID 100931509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).