3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C25H28N2O6 — CID 18784546

IUPAC3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)Cn1cc(CC(NC(=O)OCc2ccccc2)C(=O)O)c2ccccc21
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-22(28)15-27-14-18(19-11-7-8-12-21(19)27)13-20(23(29)30)26-24(31)32-16-17-9-5-4-6-10-17/h4-12,14,20H,13,15-16H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyFJVXMCOPJJWKOV-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.91
Rot. Bonds8

About 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 18784546) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID18784546
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)Cn1cc(CC(NC(=O)OCc2ccccc2)C(=O)O)c2ccccc21
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-22(28)15-27-14-18(19-11-7-8-12-21(19)27)13-20(23(29)30)26-24(31)32-16-17-9-5-4-6-10-17/h4-12,14,20H,13,15-16H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyFJVXMCOPJJWKOV-UHFFFAOYSA-N
XLogP3.91
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
CID 90461276
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane
CID 145381649
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid
CID 170110262
ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
CID 91531655
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 18784546) is 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)Cn1cc(CC(NC(=O)OCc2ccccc2)C(=O)O)c2ccccc21.
What is the InChIKey of 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FJVXMCOPJJWKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2,3)33-22(28)15-27-14-18(19-11-7-8-12-21(19)27)13-20(23(29)30)26-24(31)32-16-17-9-5-4-6-10-17/h4-12,14,20H,13,15-16H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 18784546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).