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

C12H14N2O3 — CID 82620288

IUPAC2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2cc(O)ccc2c1CC(N)C(=O)O
InChIInChI=1S/C12H14N2O3/c1-6-9(5-10(13)12(16)17)8-3-2-7(15)4-11(8)14-6/h2-4,10,14-15H,5,13H2,1H3,(H,16,17)
InChIKeyMQSLZWAXNGHHGG-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.14
Rot. Bonds3

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

2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 82620288) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
PubChem CID82620288
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2cc(O)ccc2c1CC(N)C(=O)O
InChIInChI=1S/C12H14N2O3/c1-6-9(5-10(13)12(16)17)8-3-2-7(15)4-11(8)14-6/h2-4,10,14-15H,5,13H2,1H3,(H,16,17)
InChIKeyMQSLZWAXNGHHGG-UHFFFAOYSA-N
XLogP1.14
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565
3-[2-amino-2-(ethylamino)ethyl]-2-methyl-1H-indol-6-ol
CID 141212917
2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
CID 83984661
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423
(2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11808688
2-amino-3-(7-amino-2-methyl-1H-indol-3-yl)propanoic acid
CID 122499525
2-amino-N,N-dimethyl-3-(2-methyl-1H-indol-3-yl)propanamide
CID 116850216
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 138734505
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473702

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid (CID 82620288) is 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid is Cc1[nH]c2cc(O)ccc2c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is MQSLZWAXNGHHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-6-9(5-10(13)12(16)17)8-3-2-7(15)4-11(8)14-6/h2-4,10,14-15H,5,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid?
2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 82620288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).