2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid

C13H13N3O3S — CID 123765100

IUPAC2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
SMILESNC(Cc1[nH]cnc1SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H13N3O3S/c14-9(12(17)18)6-10-11(16-7-15-10)20-13(19)8-4-2-1-3-5-8/h1-5,7,9H,6,14H2,(H,15,16)(H,17,18)
InChIKeyUZMDUOYWLWVODS-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.30
Rot. Bonds5

About 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid

2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid (PubChem CID 123765100) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
PubChem CID123765100
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
SMILESNC(Cc1[nH]cnc1SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H13N3O3S/c14-9(12(17)18)6-10-11(16-7-15-10)20-13(19)8-4-2-1-3-5-8/h1-5,7,9H,6,14H2,(H,15,16)(H,17,18)
InChIKeyUZMDUOYWLWVODS-UHFFFAOYSA-N
XLogP1.30
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 118540449
(2S)-2-amino-3-(4-phenyl-1H-imidazol-5-yl)propanoic acid
CID 72723427
(2S)-2-amino-3-[5-[(2-methylphenyl)methyl]-1H-imidazol-4-yl]propanoic acid
CID 73424823
2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 123268330
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-2-amino-3-(2H-indazol-3-yl)propanoic acid
CID 90478787
2-amino-3-phenylpropanoic acid;7H-purine
CID 174643505
(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid
CID 118554048
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid (CID 123765100) is 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid is NC(Cc1[nH]cnc1SC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid?
The InChIKey is UZMDUOYWLWVODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-9(12(17)18)6-10-11(16-7-15-10)20-13(19)8-4-2-1-3-5-8/h1-5,7,9H,6,14H2,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid?
2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 123765100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).