tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate

C25H33N3O3 — CID 101348237

IUPACtert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc2[nH]c(CCNC[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(29)28-21(14-18-8-6-5-7-9-18)17-26-13-12-20-15-19-16-22(30-4)10-11-23(19)27-20/h5-11,15-16,21,26-27H,12-14,17H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyOEIFPMUYSJHEII-NRFANRHFSA-N
MW423.56 g/mol
LogP4.44
Rot. Bonds9

About tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate (PubChem CID 101348237) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate
PubChem CID101348237
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc2[nH]c(CCNC[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(29)28-21(14-18-8-6-5-7-9-18)17-26-13-12-20-15-19-16-22(30-4)10-11-23(19)27-20/h5-11,15-16,21,26-27H,12-14,17H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyOEIFPMUYSJHEII-NRFANRHFSA-N
XLogP4.44
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
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CID 175048380
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 76601807
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate (CID 101348237) is tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate is COc1ccc2[nH]c(CCNC[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is OEIFPMUYSJHEII-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,3)31-24(29)28-21(14-18-8-6-5-7-9-18)17-26-13-12-20-15-19-16-22(30-4)10-11-23(19)27-20/h5-11,15-16,21,26-27H,12-14,17H2,1-4H3,(H,28,29)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 101348237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).