[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H34N2O5 — CID 102361808

IUPAC[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCC[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)CC(=O)NC
InChIInChI=1S/C18H34N2O5/c1-8-9-10-14(12(2)11-15(21)19-7)24-16(22)13(3)20-17(23)25-18(4,5)6/h12-14H,8-11H2,1-7H3,(H,19,21)(H,20,23)/t12-,13-,14+/m0/s1
InChIKeyNAAUTYVYXQKLFM-MELADBBJSA-N
MW358.48 g/mol
LogP2.77
Rot. Bonds9

About [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102361808) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102361808
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Name[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCC[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)CC(=O)NC
InChIInChI=1S/C18H34N2O5/c1-8-9-10-14(12(2)11-15(21)19-7)24-16(22)13(3)20-17(23)25-18(4,5)6/h12-14H,8-11H2,1-7H3,(H,19,21)(H,20,23)/t12-,13-,14+/m0/s1
InChIKeyNAAUTYVYXQKLFM-MELADBBJSA-N
XLogP2.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462507
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
[(2S)-4,4-dimethylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146590290
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174331482
tert-butyl N-decan-5-ylcarbamate
CID 174754300

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102361808) is [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCC[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)CC(=O)NC.
What is the InChIKey of [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NAAUTYVYXQKLFM-MELADBBJSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-8-9-10-14(12(2)11-15(21)19-7)24-16(22)13(3)20-17(23)25-18(4,5)6/h12-14H,8-11H2,1-7H3,(H,19,21)(H,20,23)/t12-,13-,14+/m0/s1.
What are the key properties of [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 358.48 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102361808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).