3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid

C17H22N2O3 — CID 119170480

IUPAC3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid
SMILESCc1cccc2c(CCC(=O)NC(C(=O)O)C(C)C)c[nH]c12
InChIInChI=1S/C17H22N2O3/c1-10(2)15(17(21)22)19-14(20)8-7-12-9-18-16-11(3)5-4-6-13(12)16/h4-6,9-10,15,18H,7-8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyXZIKUEVLVRFXDD-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.63
Rot. Bonds6

About 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid

3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid (PubChem CID 119170480) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid
PubChem CID119170480
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid
SMILESCc1cccc2c(CCC(=O)NC(C(=O)O)C(C)C)c[nH]c12
InChIInChI=1S/C17H22N2O3/c1-10(2)15(17(21)22)19-14(20)8-7-12-9-18-16-11(3)5-4-6-13(12)16/h4-6,9-10,15,18H,7-8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyXZIKUEVLVRFXDD-UHFFFAOYSA-N
XLogP2.63
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119211734
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(7-methyl-1H-indol-3-yl)propanamide
CID 97235958
2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 119225264
4-(7-methyl-1H-indol-3-yl)butan-2-one
CID 28806455
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137608
2-(7-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 24802312
3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 119233339
N-[4-(2-hydroxyethyl)phenyl]-3-(7-methyl-1H-indol-3-yl)propanamide
CID 111487131
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid
CID 119254447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid (CID 119170480) is 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid is Cc1cccc2c(CCC(=O)NC(C(=O)O)C(C)C)c[nH]c12.
What is the InChIKey of 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid?
The InChIKey is XZIKUEVLVRFXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10(2)15(17(21)22)19-14(20)8-7-12-9-18-16-11(3)5-4-6-13(12)16/h4-6,9-10,15,18H,7-8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid?
3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 119170480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).