2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid

C16H20N2O5 — CID 141051284

IUPAC2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)OOC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-16(2,3)23-22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyGAXJNUSQFKXXBQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.62
Rot. Bonds5

About 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid

2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 141051284) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID141051284
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)OOC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-16(2,3)23-22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyGAXJNUSQFKXXBQ-UHFFFAOYSA-N
XLogP2.62
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
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

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid (CID 141051284) is 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)OOC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GAXJNUSQFKXXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2,3)23-22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 141051284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).