2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid

C16H23N3O5S — CID 17352680

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)O)cc1.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H14O3S.C6H9N3O2/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;7-5(6(10)11)1-4-2-8-3-9-4/h4-7H,1-3H3,(H,11,12,13);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyVNCNKIYZLFMZRC-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.59
Rot. Bonds4

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid (PubChem CID 17352680) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid
PubChem CID17352680
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)O)cc1.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H14O3S.C6H9N3O2/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;7-5(6(10)11)1-4-2-8-3-9-4/h4-7H,1-3H3,(H,11,12,13);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyVNCNKIYZLFMZRC-UHFFFAOYSA-N
XLogP1.59
TPSA146.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid (CID 17352680) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid is CC(C)(C)c1ccc(S(=O)(=O)O)cc1.NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid?
The InChIKey is VNCNKIYZLFMZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S.C6H9N3O2/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;7-5(6(10)11)1-4-2-8-3-9-4/h4-7H,1-3H3,(H,11,12,13);2-3,5H,1,7H2,(H,8,9)(H,10,11).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid has a molecular weight of 369.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid is sourced from PubChem (CID 17352680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).