(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid

C13H16N2O2 — CID 96598910

IUPAC(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)c2c(C[C@H](N)C(=O)O)c[nH]c2c1
InChIInChI=1S/C13H16N2O2/c1-7-3-8(2)12-9(5-10(14)13(16)17)6-15-11(12)4-7/h3-4,6,10,15H,5,14H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyKSNDMGZJDFGLFF-JTQLQIEISA-N
MW232.28 g/mol
LogP1.74
Rot. Bonds3

About (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid (PubChem CID 96598910) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
PubChem CID96598910
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)c2c(C[C@H](N)C(=O)O)c[nH]c2c1
InChIInChI=1S/C13H16N2O2/c1-7-3-8(2)12-9(5-10(14)13(16)17)6-15-11(12)4-7/h3-4,6,10,15H,5,14H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyKSNDMGZJDFGLFF-JTQLQIEISA-N
XLogP1.74
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
CID 162744818
(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
(2R)-2-amino-3-(6-chloro-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 73013641
2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095684
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346966
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid (CID 96598910) is (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid is Cc1cc(C)c2c(C[C@H](N)C(=O)O)c[nH]c2c1.
What is the InChIKey of (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid?
The InChIKey is KSNDMGZJDFGLFF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O2/c1-7-3-8(2)12-9(5-10(14)13(16)17)6-15-11(12)4-7/h3-4,6,10,15H,5,14H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 96598910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).