2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid

C14H18N2O2S — CID 122499629

IUPAC2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid
SMILESCSc1ccc2c(CC(N)C(=O)O)c(C)n(C)c2c1
InChIInChI=1S/C14H18N2O2S/c1-8-11(7-12(15)14(17)18)10-5-4-9(19-3)6-13(10)16(8)2/h4-6,12H,7,15H2,1-3H3,(H,17,18)
InChIKeyINEGGIRNWOHXAU-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.16
Rot. Bonds4

About 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid

2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid (PubChem CID 122499629) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid
PubChem CID122499629
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid
SMILESCSc1ccc2c(CC(N)C(=O)O)c(C)n(C)c2c1
InChIInChI=1S/C14H18N2O2S/c1-8-11(7-12(15)14(17)18)10-5-4-9(19-3)6-13(10)16(8)2/h4-6,12H,7,15H2,1-3H3,(H,17,18)
InChIKeyINEGGIRNWOHXAU-UHFFFAOYSA-N
XLogP2.16
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984309
2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid
CID 126584122
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
3-amino-4-(1,2-dimethylindol-3-yl)but-1-en-2-ol;ethane
CID 153346442
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 70938456
2-(1,2,6-trimethylindol-3-yl)acetic acid
CID 82493301
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-2-(2-methyl-4-methylsulfanylphenyl)acetic acid
CID 117302066

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid (CID 122499629) is 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid is CSc1ccc2c(CC(N)C(=O)O)c(C)n(C)c2c1.
What is the InChIKey of 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid?
The InChIKey is INEGGIRNWOHXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-8-11(7-12(15)14(17)18)10-5-4-9(19-3)6-13(10)16(8)2/h4-6,12H,7,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid?
2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid has a molecular weight of 278.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid is sourced from PubChem (CID 122499629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).