(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid

C10H19NO8 — CID 101270334

IUPAC(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
SMILESCC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)O
InChIInChI=1S/C10H19NO8/c1-4(13)11-8(5(14)2-7(16)17)10(19)9(18)6(15)3-12/h5-6,8-10,12,14-15,18-19H,2-3H2,1H3,(H,11,13)(H,16,17)/t5-,6+,8-,9+,10+/m0/s1
InChIKeyKPTGEVLGHYDCCF-JXNGDSLSSA-N
MW281.26 g/mol
LogP-3.60
Rot. Bonds8

About (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid

(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid (PubChem CID 101270334) has the molecular formula C10H19NO8 and a molecular weight of 281.26 g/mol. Its IUPAC name is (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid.

Molecular Properties

Compound Name(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
PubChem CID101270334
Molecular FormulaC10H19NO8
Molecular Weight281.26 g/mol
Exact Mass281.11
IUPAC Name(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
SMILESCC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)O
InChIInChI=1S/C10H19NO8/c1-4(13)11-8(5(14)2-7(16)17)10(19)9(18)6(15)3-12/h5-6,8-10,12,14-15,18-19H,2-3H2,1H3,(H,11,13)(H,16,17)/t5-,6+,8-,9+,10+/m0/s1
InChIKeyKPTGEVLGHYDCCF-JXNGDSLSSA-N
XLogP-3.60
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.26
LogP ≤ 5-3.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid with MolForge

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Related Compounds

(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;2-amino-3-hydroxybutanoic acid
CID 87655537
(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
CID 59366497
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
CID 100931509
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
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid
CID 140685415
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
ethanol;3,4,5-trihydroxypentanoic acid
CID 87968346
2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
CID 74947454

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid?
The IUPAC name of (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid (CID 101270334) is (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid.
What is the SMILES notation for (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid?
The canonical SMILES for (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid is CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid?
The InChIKey is KPTGEVLGHYDCCF-JXNGDSLSSA-N. The full InChI is InChI=1S/C10H19NO8/c1-4(13)11-8(5(14)2-7(16)17)10(19)9(18)6(15)3-12/h5-6,8-10,12,14-15,18-19H,2-3H2,1H3,(H,11,13)(H,16,17)/t5-,6+,8-,9+,10+/m0/s1.
What are the key properties of (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid?
(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid has a molecular weight of 281.26 g/mol, XLogP of -3.60, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid is sourced from PubChem (CID 101270334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).