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

C11H14N2O6S — CID 19909490

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C11H12N2O2.H2O4S/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);(H2,1,2,3,4)
InChIKeyCLINFZQBXPTCNW-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.47
Rot. Bonds3

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

2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid (PubChem CID 19909490) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
PubChem CID19909490
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C11H12N2O2.H2O4S/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);(H2,1,2,3,4)
InChIKeyCLINFZQBXPTCNW-UHFFFAOYSA-N
XLogP0.47
TPSA153.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
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acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid (CID 19909490) is 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid is NC(Cc1c[nH]c2ccccc12)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid?
The InChIKey is CLINFZQBXPTCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.H2O4S/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);(H2,1,2,3,4).
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid?
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid has a molecular weight of 302.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid is sourced from PubChem (CID 19909490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).