methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate

C14H16N4O3 — CID 102381789

IUPACmethyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1[nH]cnc1-c1cccnc1)NC(C)=O
InChIInChI=1S/C14H16N4O3/c1-9(19)18-12(14(20)21-2)6-11-13(17-8-16-11)10-4-3-5-15-7-10/h3-5,7-8,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyBJUUKJMPRNITAR-LBPRGKRZSA-N
MW288.31 g/mol
LogP0.69
Rot. Bonds5

About methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate

methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate (PubChem CID 102381789) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate
PubChem CID102381789
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1[nH]cnc1-c1cccnc1)NC(C)=O
InChIInChI=1S/C14H16N4O3/c1-9(19)18-12(14(20)21-2)6-11-13(17-8-16-11)10-4-3-5-15-7-10/h3-5,7-8,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyBJUUKJMPRNITAR-LBPRGKRZSA-N
XLogP0.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate (CID 102381789) is methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1[nH]cnc1-c1cccnc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate?
The InChIKey is BJUUKJMPRNITAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9(19)18-12(14(20)21-2)6-11-13(17-8-16-11)10-4-3-5-15-7-10/h3-5,7-8,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate?
methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate has a molecular weight of 288.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 102381789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).