3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid

C20H20N2O3 — CID 166319506

IUPAC3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)NC(=O)Cn2ccc3ccccc32)c1
InChIInChI=1S/C20H20N2O3/c1-14-5-4-7-16(11-14)17(12-20(24)25)21-19(23)13-22-10-9-15-6-2-3-8-18(15)22/h2-11,17H,12-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyFYWUODPZJVOLMR-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.28
Rot. Bonds6

About 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid

3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 166319506) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid
PubChem CID166319506
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)NC(=O)Cn2ccc3ccccc32)c1
InChIInChI=1S/C20H20N2O3/c1-14-5-4-7-16(11-14)17(12-20(24)25)21-19(23)13-22-10-9-15-6-2-3-8-18(15)22/h2-11,17H,12-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyFYWUODPZJVOLMR-UHFFFAOYSA-N
XLogP3.28
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-indol-1-ylacetyl)amino]-2-phenylacetic acid
CID 45491721
2-[(2-indol-1-ylacetyl)amino]butanoic acid
CID 119223861
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
N'-(2-indol-1-ylacetyl)-2-(3-methylphenoxy)propanehydrazide
CID 17080326
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461281
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
2-indol-1-yl-N-[1-(2-methylpyrazol-3-yl)propyl]acetamide
CID 91829109
N'-(2-indol-1-ylacetyl)-2,2-diphenylacetohydrazide
CID 17080273
2-(6-bromoindol-1-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 90489428
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
2-(5-bromoindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40631420

Frequently Asked Questions

What is the IUPAC name of 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid (CID 166319506) is 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)Cn2ccc3ccccc32)c1.
What is the InChIKey of 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is FYWUODPZJVOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-5-4-7-16(11-14)17(12-20(24)25)21-19(23)13-22-10-9-15-6-2-3-8-18(15)22/h2-11,17H,12-13H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid?
3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 166319506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).