2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid

C18H18N2O2 — CID 141230754

IUPAC2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid
SMILESCc1ccccc1-c1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIInChI=1S/C18H18N2O2/c1-11-4-2-3-5-14(11)12-6-7-17-15(8-12)13(10-20-17)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22)
InChIKeyYKRQTJXFVMINGO-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.10
Rot. Bonds4

About 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid

2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid (PubChem CID 141230754) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid
PubChem CID141230754
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid
SMILESCc1ccccc1-c1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIInChI=1S/C18H18N2O2/c1-11-4-2-3-5-14(11)12-6-7-17-15(8-12)13(10-20-17)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22)
InChIKeyYKRQTJXFVMINGO-UHFFFAOYSA-N
XLogP3.10
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid (CID 141230754) is 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid is Cc1ccccc1-c1ccc2[nH]cc(CC(N)C(=O)O)c2c1.
What is the InChIKey of 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is YKRQTJXFVMINGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-4-2-3-5-14(11)12-6-7-17-15(8-12)13(10-20-17)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22).
What are the key properties of 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid?
2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 141230754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).