2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid

C13H15N3O5 — CID 70116940

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=C(O)c1ccccc1O
InChIInChI=1S/C7H6O3.C6H9N3O2/c8-6-4-2-1-3-5(6)7(9)10;7-5(6(10)11)1-4-2-8-3-9-4/h1-4,8H,(H,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyKSGJRTLUTHJUTP-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.45
Rot. Bonds4

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid (PubChem CID 70116940) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid
PubChem CID70116940
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=C(O)c1ccccc1O
InChIInChI=1S/C7H6O3.C6H9N3O2/c8-6-4-2-1-3-5(6)7(9)10;7-5(6(10)11)1-4-2-8-3-9-4/h1-4,8H,(H,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyKSGJRTLUTHJUTP-UHFFFAOYSA-N
XLogP0.45
TPSA149.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
CID 74764184

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid (CID 70116940) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid is NC(Cc1cnc[nH]1)C(=O)O.O=C(O)c1ccccc1O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid?
The InChIKey is KSGJRTLUTHJUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C6H9N3O2/c8-6-4-2-1-3-5(6)7(9)10;7-5(6(10)11)1-4-2-8-3-9-4/h1-4,8H,(H,9,10);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;2-hydroxybenzoic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.45, 4 rotatable bonds, 5 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;2-hydroxybenzoic acid is sourced from PubChem (CID 70116940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).