(2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid

C9H15NO8 — CID 87861713

IUPAC(2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
SMILESCC(=O)N[C@](O)(C(C)=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C9H15NO8/c1-3(11)9(18,10-4(2)12)7(15)5(13)6(14)8(16)17/h5-7,13-15,18H,1-2H3,(H,10,12)(H,16,17)/t5-,6+,7+,9+/m1/s1
InChIKeyAHDBLKICGHRPSQ-XKBZYTNZSA-N
MW265.22 g/mol
LogP-3.43
Rot. Bonds6

About (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid

(2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid (PubChem CID 87861713) has the molecular formula C9H15NO8 and a molecular weight of 265.22 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
PubChem CID87861713
Molecular FormulaC9H15NO8
Molecular Weight265.22 g/mol
Exact Mass265.08
IUPAC Name(2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
SMILESCC(=O)N[C@](O)(C(C)=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C9H15NO8/c1-3(11)9(18,10-4(2)12)7(15)5(13)6(14)8(16)17/h5-7,13-15,18H,1-2H3,(H,10,12)(H,16,17)/t5-,6+,7+,9+/m1/s1
InChIKeyAHDBLKICGHRPSQ-XKBZYTNZSA-N
XLogP-3.43
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.22
LogP ≤ 5-3.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid
CID 71300768
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
(2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 142553469
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
azane;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 90473080
(2S,3R)-2,3-dihydroxy-4-methylpentanoic acid
CID 11137318
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid
CID 23517313
alumane;copper;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175292865
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid
CID 5459874
2-acetamido-2-hydroxypropanedioic acid
CID 45122281
sodium;hydride;2,3,4,5-tetrahydroxyhexanedioic acid;zirconium
CID 173362537

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid?
The IUPAC name of (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid (CID 87861713) is (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid.
What is the SMILES notation for (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid?
The canonical SMILES for (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid is CC(=O)N[C@](O)(C(C)=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid?
The InChIKey is AHDBLKICGHRPSQ-XKBZYTNZSA-N. The full InChI is InChI=1S/C9H15NO8/c1-3(11)9(18,10-4(2)12)7(15)5(13)6(14)8(16)17/h5-7,13-15,18H,1-2H3,(H,10,12)(H,16,17)/t5-,6+,7+,9+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid?
(2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid has a molecular weight of 265.22 g/mol, XLogP of -3.43, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid is sourced from PubChem (CID 87861713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).