methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate

C14H18N4O2 — CID 139821931

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NCc1ncccc1C
InChIInChI=1S/C14H18N4O2/c1-10-4-3-5-16-13(10)8-17-12(14(19)20-2)6-11-7-15-9-18-11/h3-5,7,9,12,17H,6,8H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKeyCEAQSIBUNAMKTQ-LBPRGKRZSA-N
MW274.32 g/mol
LogP0.99
Rot. Bonds6

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate (PubChem CID 139821931) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate
PubChem CID139821931
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NCc1ncccc1C
InChIInChI=1S/C14H18N4O2/c1-10-4-3-5-16-13(10)8-17-12(14(19)20-2)6-11-7-15-9-18-11/h3-5,7,9,12,17H,6,8H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKeyCEAQSIBUNAMKTQ-LBPRGKRZSA-N
XLogP0.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-imidazol-5-yl)-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
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methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate (CID 139821931) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NCc1ncccc1C.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate?
The InChIKey is CEAQSIBUNAMKTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-4-3-5-16-13(10)8-17-12(14(19)20-2)6-11-7-15-9-18-11/h3-5,7,9,12,17H,6,8H2,1-2H3,(H,15,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate has a molecular weight of 274.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate is sourced from PubChem (CID 139821931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).