sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate

C13H21N2NaO7 — CID 172794214

IUPACsodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-].O.O.O.O.[Na+]
InChIInChI=1S/C13H14N2O3.Na.4H2O/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11;;;;;/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18);;4*1H2/q;+1;;;;/p-1
InChIKeyPZBQVMLYJMKZII-UHFFFAOYSA-M
MW340.31 g/mol
LogP-6.33
Rot. Bonds4

About sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate

sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate (PubChem CID 172794214) has the molecular formula C13H21N2NaO7 and a molecular weight of 340.31 g/mol. Its IUPAC name is sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate.

Molecular Properties

Compound Namesodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
PubChem CID172794214
Molecular FormulaC13H21N2NaO7
Molecular Weight340.31 g/mol
Exact Mass340.12
IUPAC Namesodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-].O.O.O.O.[Na+]
InChIInChI=1S/C13H14N2O3.Na.4H2O/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11;;;;;/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18);;4*1H2/q;+1;;;;/p-1
InChIKeyPZBQVMLYJMKZII-UHFFFAOYSA-M
XLogP-6.33
TPSA211.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 5-6.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide
CID 101405165
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-phenylpropanamide
CID 94102423
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605

Frequently Asked Questions

What is the IUPAC name of sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate?
The IUPAC name of sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate (CID 172794214) is sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate.
What is the SMILES notation for sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate?
The canonical SMILES for sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-].O.O.O.O.[Na+].
What is the InChIKey of sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate?
The InChIKey is PZBQVMLYJMKZII-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O3.Na.4H2O/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11;;;;;/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18);;4*1H2/q;+1;;;;/p-1.
What are the key properties of sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate?
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate has a molecular weight of 340.31 g/mol, XLogP of -6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate is sourced from PubChem (CID 172794214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).