methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

C17H18N4O3 — CID 176831214

IUPACmethyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC=Cc1cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc(C=C)n1
InChIInChI=1S/C17H18N4O3/c1-4-12-6-11(7-13(5-2)20-12)16(22)21-15(17(23)24-3)8-14-9-18-10-19-14/h4-7,9-10,15H,1-2,8H2,3H3,(H,18,19)(H,21,22)/t15-/m1/s1
InChIKeyWXXQWSOZCHPMJP-OAHLLOKOSA-N
MW326.36 g/mol
LogP1.60
Rot. Bonds7

About methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176831214) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID176831214
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC=Cc1cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc(C=C)n1
InChIInChI=1S/C17H18N4O3/c1-4-12-6-11(7-13(5-2)20-12)16(22)21-15(17(23)24-3)8-14-9-18-10-19-14/h4-7,9-10,15H,1-2,8H2,3H3,(H,18,19)(H,21,22)/t15-/m1/s1
InChIKeyWXXQWSOZCHPMJP-OAHLLOKOSA-N
XLogP1.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831096
[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830999
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 107876530
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 155940728
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863391
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 176831214) is methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is C=Cc1cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc(C=C)n1.
What is the InChIKey of methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is WXXQWSOZCHPMJP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-12-6-11(7-13(5-2)20-12)16(22)21-15(17(23)24-3)8-14-9-18-10-19-14/h4-7,9-10,15H,1-2,8H2,3H3,(H,18,19)(H,21,22)/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 326.36 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176831214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).