phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H26N2O5 — CID 10982742

IUPACphenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-24(2,3)31-23(29)26-20(13-17-14-25-19-12-8-7-11-18(17)19)22(28)30-15-21(27)16-9-5-4-6-10-16/h4-12,14,20,25H,13,15H2,1-3H3,(H,26,29)/t20-/m1/s1
InChIKeyDCBHMTWKXDQVSP-HXUWFJFHSA-N
MW422.48 g/mol
LogP4.03
Rot. Bonds7

About phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10982742) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namephenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10982742
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namephenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-24(2,3)31-23(29)26-20(13-17-14-25-19-12-8-7-11-18(17)19)22(28)30-15-21(27)16-9-5-4-6-10-16/h4-12,14,20,25H,13,15H2,1-3H3,(H,26,29)/t20-/m1/s1
InChIKeyDCBHMTWKXDQVSP-HXUWFJFHSA-N
XLogP4.03
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126339259
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126007709
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
(2-oxo-1,2-diphenylethyl) (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11113821
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
phenacyl (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11133951
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766

Frequently Asked Questions

What is the IUPAC name of phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10982742) is phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DCBHMTWKXDQVSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-24(2,3)31-23(29)26-20(13-17-14-25-19-12-8-7-11-18(17)19)22(28)30-15-21(27)16-9-5-4-6-10-16/h4-12,14,20,25H,13,15H2,1-3H3,(H,26,29)/t20-/m1/s1.
What are the key properties of phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 422.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10982742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).