methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate

C18H20N2O6 — CID 101193908

IUPACmethyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1cn(C(C)=O)c2ccc(C(C)=O)cc12)C(=O)OC
InChIInChI=1S/C18H20N2O6/c1-10(21)12-5-6-16-14(7-12)13(9-20(16)11(2)22)8-15(17(23)25-3)19-18(24)26-4/h5-7,9,15H,8H2,1-4H3,(H,19,24)/t15-/m0/s1
InChIKeyOGWHFGDSIWFFTK-HNNXBMFYSA-N
MW360.37 g/mol
LogP1.94
Rot. Bonds5

About methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate

methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate (PubChem CID 101193908) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate
PubChem CID101193908
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1cn(C(C)=O)c2ccc(C(C)=O)cc12)C(=O)OC
InChIInChI=1S/C18H20N2O6/c1-10(21)12-5-6-16-14(7-12)13(9-20(16)11(2)22)8-15(17(23)25-3)19-18(24)26-4/h5-7,9,15H,8H2,1-4H3,(H,19,24)/t15-/m0/s1
InChIKeyOGWHFGDSIWFFTK-HNNXBMFYSA-N
XLogP1.94
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
CID 11307063
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate
CID 101193921
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469
methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
CID 169081526
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
tert-butyl 6-bromo-3-[(2S)-3-methoxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11250348
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate (CID 101193908) is methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate is COC(=O)N[C@@H](Cc1cn(C(C)=O)c2ccc(C(C)=O)cc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate?
The InChIKey is OGWHFGDSIWFFTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-10(21)12-5-6-16-14(7-12)13(9-20(16)11(2)22)8-15(17(23)25-3)19-18(24)26-4/h5-7,9,15H,8H2,1-4H3,(H,19,24)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate?
methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate has a molecular weight of 360.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 101193908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).