2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C17H22N2O4 — CID 122388919

IUPAC2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)O
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19(11-15(20)21)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10,18H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyHGQWAVLKJJXXNX-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 122388919) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID122388919
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)O
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19(11-15(20)21)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10,18H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyHGQWAVLKJJXXNX-UHFFFAOYSA-N
XLogP3.03
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Related Compounds

tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 132537903
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
CID 25135384
butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
CID 175918021
2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119192587
N-[2-(1H-indol-3-yl)ethyl]benzohydrazide
CID 151440969
[2-(1H-indol-3-yl)ethyl-methylamino]methanol
CID 115229481
tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate
CID 69162575
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]acetic acid
CID 24707532
N-[2-(1H-indol-3-yl)ethyl]acetohydrazide
CID 141443100

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 122388919) is 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)O.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is HGQWAVLKJJXXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19(11-15(20)21)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10,18H,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 122388919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).