tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate

C21H24N2O2 — CID 102227315

IUPACtert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](CN)(c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H24N2O2/c1-20(2,3)25-19(24)21(14-22,15-9-5-4-6-10-15)17-13-23-18-12-8-7-11-16(17)18/h4-13,23H,14,22H2,1-3H3/t21-/m0/s1
InChIKeyMOROJTGJASPOMW-NRFANRHFSA-N
MW336.44 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate

tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate (PubChem CID 102227315) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate
PubChem CID102227315
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Nametert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](CN)(c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H24N2O2/c1-20(2,3)25-19(24)21(14-22,15-9-5-4-6-10-15)17-13-23-18-12-8-7-11-16(17)18/h4-13,23H,14,22H2,1-3H3/t21-/m0/s1
InChIKeyMOROJTGJASPOMW-NRFANRHFSA-N
XLogP3.75
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Indole-3-Acetic Acid
CID 802
1H-Indole-3-propanoic acid
CID 3744
Indole-3-pyruvic acid
CID 803
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
Methyl indole-3-acetate
CID 74706
Hypaphorine
CID 442106
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
L-Tryptophan, methyl ester
CID 77980
alpha-Methyltryptophan
CID 95438
(2R)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923517

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate (CID 102227315) is tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate is CC(C)(C)OC(=O)[C@@](CN)(c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate?
The InChIKey is MOROJTGJASPOMW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-20(2,3)25-19(24)21(14-22,15-9-5-4-6-10-15)17-13-23-18-12-8-7-11-16(17)18/h4-13,23H,14,22H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate?
tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate has a molecular weight of 336.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate is sourced from PubChem (CID 102227315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).