5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C13H23NO6 — CID 87325130

IUPAC5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC(=O)OCC(CCC(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-9(15)19-8-10(6-7-11(16)17)14(5)12(18)20-13(2,3)4/h10H,6-8H2,1-5H3,(H,16,17)
InChIKeyCMYBIGBHDGIFGX-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.65
Rot. Bonds6

About 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 87325130) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID87325130
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC(=O)OCC(CCC(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-9(15)19-8-10(6-7-11(16)17)14(5)12(18)20-13(2,3)4/h10H,6-8H2,1-5H3,(H,16,17)
InChIKeyCMYBIGBHDGIFGX-UHFFFAOYSA-N
XLogP1.65
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
Tert-butyl 4-(4-methoxy-4-oxobutan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14523069
(4R)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 171689522
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate
CID 16082285
(S)-3-Boc-2,2-dimethyloxazolidine-4-propanoic Acid
CID 10635974
(S)-methyl 4-(tert-butoxycarbonylamino)-5-hydroxypentanoate
CID 11107667
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)morpholine-4-carboxylate
CID 122484559
(S)-4-((tert-Butoxycarbonyl)amino)-5-ethoxy-5-oxopentanoic acid
CID 13819298
Tert-butyl 4-(3-ethoxy-2-fluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72806404
tert-butyl (4R)-4-(3-ethoxy-2-fluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 176223848
tert-butyl (4R)-4-[(2R)-3-ethoxy-2-fluoro-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 176649765
N(Boc2)Glu-OtBu
CID 10621191

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 87325130) is 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is CC(=O)OCC(CCC(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is CMYBIGBHDGIFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-9(15)19-8-10(6-7-11(16)17)14(5)12(18)20-13(2,3)4/h10H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 87325130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).