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

C14H17N3O4 — CID 174909825

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C6H9N3O2/c9-8(10)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4/h1-5H,6H2,(H,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeySEERZVJDDKCXGE-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.68
Rot. Bonds5

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

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid (PubChem CID 174909825) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
PubChem CID174909825
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C6H9N3O2/c9-8(10)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4/h1-5H,6H2,(H,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeySEERZVJDDKCXGE-UHFFFAOYSA-N
XLogP0.68
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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;2-phenylacetic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid (CID 174909825) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid is NC(Cc1cnc[nH]1)C(=O)O.O=C(O)Cc1ccccc1.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid?
The InChIKey is SEERZVJDDKCXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H9N3O2/c9-8(10)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4/h1-5H,6H2,(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-phenylacetic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid is sourced from PubChem (CID 174909825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).