2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H26N2O4 — CID 4914936

IUPAC2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)16-8-10-17(11-9-16)29-14-21(26)25-20(22(27)28)12-15-13-24-19-7-5-4-6-18(15)19/h4-11,13,20,24H,12,14H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyIEVYXYUHJVJZDW-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.66
Rot. Bonds7

About 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 4914936) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID4914936
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)16-8-10-17(11-9-16)29-14-21(26)25-20(22(27)28)12-15-13-24-19-7-5-4-6-18(15)19/h4-11,13,20,24H,12,14H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyIEVYXYUHJVJZDW-UHFFFAOYSA-N
XLogP3.66
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 4914936) is 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)c1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IEVYXYUHJVJZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(2,3)16-8-10-17(11-9-16)29-14-21(26)25-20(22(27)28)12-15-13-24-19-7-5-4-6-18(15)19/h4-11,13,20,24H,12,14H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4914936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).