3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid

C15H18N2O3 — CID 582733

IUPAC3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
SMILESCC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(2)14(18)17-13(15(19)20)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGETUXIPWHYHOME-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.94
Rot. Bonds5

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

3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid (PubChem CID 582733) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
PubChem CID582733
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
SMILESCC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(2)14(18)17-13(15(19)20)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGETUXIPWHYHOME-UHFFFAOYSA-N
XLogP1.94
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232551
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145453560
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238846
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid (CID 582733) is 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid is CC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid?
The InChIKey is GETUXIPWHYHOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)14(18)17-13(15(19)20)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid?
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid is sourced from PubChem (CID 582733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).