3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid

C16H22N2O2 — CID 65058425

IUPAC3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-16(2,3)18(9-8-15(19)20)11-12-10-17-14-7-5-4-6-13(12)14/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyPWTOKTJERDUDFP-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.24
Rot. Bonds5

About 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid

3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid (PubChem CID 65058425) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid
PubChem CID65058425
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-16(2,3)18(9-8-15(19)20)11-12-10-17-14-7-5-4-6-13(12)14/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyPWTOKTJERDUDFP-UHFFFAOYSA-N
XLogP3.24
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
CID 175918021
3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
CID 63737051
3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea
CID 110749012
3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
CID 64673297
5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 67671736
N-(1H-indol-3-ylmethyl)-N-methylpropan-1-amine
CID 142231865
methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142476
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid (CID 65058425) is 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid?
The InChIKey is PWTOKTJERDUDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,3)18(9-8-15(19)20)11-12-10-17-14-7-5-4-6-13(12)14/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid?
3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 65058425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).