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

C12H16N2O5S — CID 121440286

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.CH4O3S/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-5(2,3)4/h1-4,6,9,13H,5,12H2,(H,14,15);1H3,(H,2,3,4)/t9-;/m0./s1
InChIKeyWDPKBRKRDCQOJO-FVGYRXGTSA-N
MW300.34 g/mol
LogP0.63
Rot. Bonds3

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

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid (PubChem CID 121440286) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
PubChem CID121440286
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.CH4O3S/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-5(2,3)4/h1-4,6,9,13H,5,12H2,(H,14,15);1H3,(H,2,3,4)/t9-;/m0./s1
InChIKeyWDPKBRKRDCQOJO-FVGYRXGTSA-N
XLogP0.63
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid (CID 121440286) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid is CS(=O)(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid?
The InChIKey is WDPKBRKRDCQOJO-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O2.CH4O3S/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-5(2,3)4/h1-4,6,9,13H,5,12H2,(H,14,15);1H3,(H,2,3,4)/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid has a molecular weight of 300.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid is sourced from PubChem (CID 121440286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).