methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate

C16H15N3O2 — CID 102209780

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate
SMILES[C+]#C[C-](N[C@@H](Cc1cnc[nH]1)C(=O)OC)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-3-14(12-7-5-4-6-8-12)19-15(16(20)21-2)9-13-10-17-11-18-13/h4-8,10-11,15,19H,9H2,2H3,(H,17,18)/t15-/m0/s1
InChIKeyPMXIPBOKCXFQEN-HNNXBMFYSA-N
MW281.32 g/mol
LogP1.25
Rot. Bonds6

About methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate (PubChem CID 102209780) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate
PubChem CID102209780
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate
SMILES[C+]#C[C-](N[C@@H](Cc1cnc[nH]1)C(=O)OC)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-3-14(12-7-5-4-6-8-12)19-15(16(20)21-2)9-13-10-17-11-18-13/h4-8,10-11,15,19H,9H2,2H3,(H,17,18)/t15-/m0/s1
InChIKeyPMXIPBOKCXFQEN-HNNXBMFYSA-N
XLogP1.25
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
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2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate (CID 102209780) is methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate is [C+]#C[C-](N[C@@H](Cc1cnc[nH]1)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate?
The InChIKey is PMXIPBOKCXFQEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-14(12-7-5-4-6-8-12)19-15(16(20)21-2)9-13-10-17-11-18-13/h4-8,10-11,15,19H,9H2,2H3,(H,17,18)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate has a molecular weight of 281.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-(1-phenylprop-2-ynylamino)propanoate is sourced from PubChem (CID 102209780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).