methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate

C18H23NO7 — CID 102092423

IUPACmethyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2
InChIInChI=1S/C18H23NO7/c1-17-8-9-24-18(26-17,25-12-17)14(10-15(20)22-2)19-16(21)23-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)
InChIKeyMULMNLOREABNGZ-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.72
Rot. Bonds6

About methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate

methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 102092423) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID102092423
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namemethyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2
InChIInChI=1S/C18H23NO7/c1-17-8-9-24-18(26-17,25-12-17)14(10-15(20)22-2)19-16(21)23-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)
InChIKeyMULMNLOREABNGZ-UHFFFAOYSA-N
XLogP1.72
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
benzyl N-(2-oxooxolan-3-yl)carbamate
CID 301122
t-Butyloxycarbonylaspartic acid alpha-benzyl ester
CID 82036
(S)-Benzyl (2-oxotetrahydrofuran-3-yl)carbamate
CID 489185
benzyl N-(2,5-dioxooxolan-3-yl)carbamate
CID 107296
4-tert-Butyl hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate
CID 111082
4-(Benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
CID 4450951
1-O-[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 76335672
Benzyl (S)-2,5-dioxooxazolidine-4-acetate
CID 114549
(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid
CID 7017887
Cbz-D-Homoserine lactone
CID 489186

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate (CID 102092423) is methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate is COC(=O)CC(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2.
What is the InChIKey of methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MULMNLOREABNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7/c1-17-8-9-24-18(26-17,25-12-17)14(10-15(20)22-2)19-16(21)23-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21).
What are the key properties of methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate?
methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 365.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102092423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).