(2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate

C13H12N3O2- — CID 136726613

IUPAC(2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)/N=C/c1cnc[nH]1
InChIInChI=1S/C13H13N3O2/c17-13(18)12(6-10-4-2-1-3-5-10)15-8-11-7-14-9-16-11/h1-5,7-9,12H,6H2,(H,14,16)(H,17,18)/p-1/b15-8+/t12-/m0/s1
InChIKeyDFVLMUZHJRFHDI-AAWHYMEISA-M
MW242.26 g/mol
LogP0.19
Rot. Bonds5

About (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate

(2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate (PubChem CID 136726613) has the molecular formula C13H12N3O2- and a molecular weight of 242.26 g/mol. Its IUPAC name is (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate
PubChem CID136726613
Molecular FormulaC13H12N3O2-
Molecular Weight242.26 g/mol
Exact Mass242.09
IUPAC Name(2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)/N=C/c1cnc[nH]1
InChIInChI=1S/C13H13N3O2/c17-13(18)12(6-10-4-2-1-3-5-10)15-8-11-7-14-9-16-11/h1-5,7-9,12H,6H2,(H,14,16)(H,17,18)/p-1/b15-8+/t12-/m0/s1
InChIKeyDFVLMUZHJRFHDI-AAWHYMEISA-M
XLogP0.19
TPSA81.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-imidazol-5-ylmethylideneamino)propanoic acid
CID 137241948
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate
CID 7021872
1-(1H-imidazol-5-yl)-N-[[3-[(1H-imidazol-5-ylmethylideneamino)methyl]phenyl]methyl]methanimine
CID 137147559
(2R)-3-(1H-imidazol-5-yl)-2-[[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methylideneamino]propanoate
CID 7556257
(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate
CID 7113663
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
1-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-ylmethylideneamino)phenyl]methanimine
CID 137270215
(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate
CID 6946886
(NE)-N-(1H-imidazol-5-ylmethylidene)hydroxylamine
CID 135591025
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate?
The IUPAC name of (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate (CID 136726613) is (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate?
The canonical SMILES for (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)/N=C/c1cnc[nH]1.
What is the InChIKey of (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate?
The InChIKey is DFVLMUZHJRFHDI-AAWHYMEISA-M. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)12(6-10-4-2-1-3-5-10)15-8-11-7-14-9-16-11/h1-5,7-9,12H,6H2,(H,14,16)(H,17,18)/p-1/b15-8+/t12-/m0/s1.
What are the key properties of (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate?
(2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate has a molecular weight of 242.26 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-imidazol-5-ylmethylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 136726613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).