2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate

C11H16N2O4 — CID 86010535

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.O.O
InChIInChI=1S/C11H12N2O2.2H2O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;;/h1-4,6,9,13H,5,12H2,(H,14,15);2*1H2
InChIKeyJYODKWBILYWWLO-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.53
Rot. Bonds3

About 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate

2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate (PubChem CID 86010535) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
PubChem CID86010535
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.O.O
InChIInChI=1S/C11H12N2O2.2H2O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;;/h1-4,6,9,13H,5,12H2,(H,14,15);2*1H2
InChIKeyJYODKWBILYWWLO-UHFFFAOYSA-N
XLogP-0.53
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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;sulfuric acid
CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate (CID 86010535) is 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate is NC(Cc1c[nH]c2ccccc12)C(=O)O.O.O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate?
The InChIKey is JYODKWBILYWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.2H2O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;;/h1-4,6,9,13H,5,12H2,(H,14,15);2*1H2.
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate?
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate has a molecular weight of 240.26 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate is sourced from PubChem (CID 86010535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).