2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid

C24H28N4O4 — CID 175346966

IUPAC2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1cccc2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/2C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2*2-4,6,10,14H,5,13H2,1H3,(H,15,16)
InChIKeyVQGQIPJODBAFDH-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.86
Rot. Bonds6

About 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid

2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 175346966) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
PubChem CID175346966
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1cccc2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/2C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2*2-4,6,10,14H,5,13H2,1H3,(H,15,16)
InChIKeyVQGQIPJODBAFDH-UHFFFAOYSA-N
XLogP2.86
TPSA158.22 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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-(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-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid (CID 175346966) is 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid is Cc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1cccc2c(CC(N)C(=O)O)c[nH]c12.
What is the InChIKey of 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is VQGQIPJODBAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2*2-4,6,10,14H,5,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid?
2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 436.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175346966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).