(5S)-5-acetamido-4-oxohexanoic acid

C8H13NO4 — CID 54584716

IUPAC(5S)-5-acetamido-4-oxohexanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/t5-/m0/s1
InChIKeyQSRUAKBTZTXXLM-YFKPBYRVSA-N
MW187.19 g/mol
LogP-0.06
Rot. Bonds5

About (5S)-5-acetamido-4-oxohexanoic acid

(5S)-5-acetamido-4-oxohexanoic acid (PubChem CID 54584716) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (5S)-5-acetamido-4-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-5-acetamido-4-oxohexanoic acid
PubChem CID54584716
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(5S)-5-acetamido-4-oxohexanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/t5-/m0/s1
InChIKeyQSRUAKBTZTXXLM-YFKPBYRVSA-N
XLogP-0.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 443992
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CID 13943174
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CID 45482742
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CID 54580772
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CID 54582749
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CID 134131337
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CID 134131384
CID 134131384

Frequently Asked Questions

What is the IUPAC name of (5S)-5-acetamido-4-oxohexanoic acid?
The IUPAC name of (5S)-5-acetamido-4-oxohexanoic acid (CID 54584716) is (5S)-5-acetamido-4-oxohexanoic acid.
What is the SMILES notation for (5S)-5-acetamido-4-oxohexanoic acid?
The canonical SMILES for (5S)-5-acetamido-4-oxohexanoic acid is CC(=O)N[C@@H](C)C(=O)CCC(=O)O.
What is the InChIKey of (5S)-5-acetamido-4-oxohexanoic acid?
The InChIKey is QSRUAKBTZTXXLM-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/t5-/m0/s1.
What are the key properties of (5S)-5-acetamido-4-oxohexanoic acid?
(5S)-5-acetamido-4-oxohexanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-acetamido-4-oxohexanoic acid is sourced from PubChem (CID 54584716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).