benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H26N2O4 — CID 10318477

IUPACbenzyl (2S)-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)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)29-22(27)25-20(21(26)28-15-16-9-5-4-6-10-16)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyCEMCPAAFDOVLDW-FQEVSTJZSA-N
MW394.47 g/mol
LogP4.35
Rot. Bonds6

About benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10318477) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10318477
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl (2S)-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)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)29-22(27)25-20(21(26)28-15-16-9-5-4-6-10-16)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyCEMCPAAFDOVLDW-FQEVSTJZSA-N
XLogP4.35
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate
CID 142008895
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175936396
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940
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
tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 10387527

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10318477) is benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-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)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CEMCPAAFDOVLDW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(2,3)29-22(27)25-20(21(26)28-15-16-9-5-4-6-10-16)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,27)/t20-/m0/s1.
What are the key properties of benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 394.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10318477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).