methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate

C14H15N3O3 — CID 87040197

IUPACmethyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cncn1-c1ccccc1
InChIInChI=1S/C14H15N3O3/c1-10(14(19)20-2)16-13(18)12-8-15-9-17(12)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,18)/t10-/m0/s1
InChIKeyICJYHFFCNXZBEO-JTQLQIEISA-N
MW273.29 g/mol
LogP1.16
Rot. Bonds4

About methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate

methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate (PubChem CID 87040197) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate
PubChem CID87040197
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cncn1-c1ccccc1
InChIInChI=1S/C14H15N3O3/c1-10(14(19)20-2)16-13(18)12-8-15-9-17(12)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,18)/t10-/m0/s1
InChIKeyICJYHFFCNXZBEO-JTQLQIEISA-N
XLogP1.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate (CID 87040197) is methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cncn1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate?
The InChIKey is ICJYHFFCNXZBEO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10(14(19)20-2)16-13(18)12-8-15-9-17(12)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,18)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate?
methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate has a molecular weight of 273.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 87040197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).