(2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid

C11H18N2O6 — CID 11954488

IUPAC(2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid
SMILESCC(=O)N[C@H](C(=O)O)[C@@H](CCOC(C)=O)NC(C)=O
InChIInChI=1S/C11H18N2O6/c1-6(14)12-9(4-5-19-8(3)16)10(11(17)18)13-7(2)15/h9-10H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,17,18)/t9-,10+/m1/s1
InChIKeyMZPJSVMGWCHOTK-ZJUUUORDSA-N
MW274.27 g/mol
LogP-0.97
Rot. Bonds7

About (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid

(2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid (PubChem CID 11954488) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid
PubChem CID11954488
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name(2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid
SMILESCC(=O)N[C@H](C(=O)O)[C@@H](CCOC(C)=O)NC(C)=O
InChIInChI=1S/C11H18N2O6/c1-6(14)12-9(4-5-19-8(3)16)10(11(17)18)13-7(2)15/h9-10H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,17,18)/t9-,10+/m1/s1
InChIKeyMZPJSVMGWCHOTK-ZJUUUORDSA-N
XLogP-0.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-acetyloxy-2-(propylamino)butanoic acid
CID 150823529
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
2-acetamido-3-hydroxybutanoic acid;2-aminoacetic acid
CID 138543857
3-methylbutyl acetate;oxophosphanium
CID 159706016
[4-hydroxy-3-(hydroxymethyl)butyl] acetate
CID 87761693
3,4,6-triacetyloxyhexanoic acid
CID 174604464
2-(3-acetyloxypropyl)butanedioic acid
CID 10465956
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
CID 23371206
CID 23371206
3-acetyloxypent-4-enyl acetate
CID 12815001
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid?
The IUPAC name of (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid (CID 11954488) is (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid.
What is the SMILES notation for (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid?
The canonical SMILES for (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid is CC(=O)N[C@H](C(=O)O)[C@@H](CCOC(C)=O)NC(C)=O.
What is the InChIKey of (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid?
The InChIKey is MZPJSVMGWCHOTK-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18N2O6/c1-6(14)12-9(4-5-19-8(3)16)10(11(17)18)13-7(2)15/h9-10H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid?
(2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid has a molecular weight of 274.27 g/mol, XLogP of -0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-diacetamido-5-acetyloxypentanoic acid is sourced from PubChem (CID 11954488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).