2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate

C12H16N2O3 — CID 18530245

IUPAC2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
SMILESCc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.O
InChIInChI=1S/C12H14N2O2.H2O/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);1H2
InChIKeyHNBOHOMNJSETLY-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.61
Rot. Bonds3

About 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate

2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate (PubChem CID 18530245) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate.

Molecular Properties

Compound Name2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
PubChem CID18530245
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
SMILESCc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.O
InChIInChI=1S/C12H14N2O2.H2O/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);1H2
InChIKeyHNBOHOMNJSETLY-UHFFFAOYSA-N
XLogP0.61
TPSA110.61 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(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-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 159635316
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(5-nitroso-1H-indol-3-yl)propanoic acid
CID 174880510

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate?
The IUPAC name of 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate (CID 18530245) is 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate.
What is the SMILES notation for 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate?
The canonical SMILES for 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate is Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.O.
What is the InChIKey of 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate?
The InChIKey is HNBOHOMNJSETLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.H2O/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);1H2.
What are the key properties of 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate?
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate has a molecular weight of 236.27 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate is sourced from PubChem (CID 18530245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).