2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid

C21H22N2O3 — CID 6917052

IUPAC2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCCc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H22N2O3/c24-20(23-19(21(25)26)13-15-7-2-1-3-8-15)12-6-9-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,22H,6,9,12-13H2,(H,23,24)(H,25,26)
InChIKeyQMLCDLFPZYDJJP-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.30
Rot. Bonds8

About 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid

2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid (PubChem CID 6917052) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
PubChem CID6917052
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCCc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H22N2O3/c24-20(23-19(21(25)26)13-15-7-2-1-3-8-15)12-6-9-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,22H,6,9,12-13H2,(H,23,24)(H,25,26)
InChIKeyQMLCDLFPZYDJJP-UHFFFAOYSA-N
XLogP3.30
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
N-[(2S)-2-hydroxy-3-phenylpropyl]-4-(1H-indol-3-yl)butanamide
CID 95302760
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016755
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175905278
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid (CID 6917052) is 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid is O=C(CCCc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid?
The InChIKey is QMLCDLFPZYDJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(23-19(21(25)26)13-15-7-2-1-3-8-15)12-6-9-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,22H,6,9,12-13H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid?
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid has a molecular weight of 350.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 6917052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).