2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C33H29N3O4 — CID 68667288

IUPAC2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCc1ccc(C=Cc2ccc3nc(C(=O)NC(Cc4ccc(OCc5ccccc5)cc4)C(=O)O)cn3c2)cc1
InChIInChI=1S/C33H29N3O4/c1-23-7-9-24(10-8-23)11-12-26-15-18-31-34-30(21-36(31)20-26)32(37)35-29(33(38)39)19-25-13-16-28(17-14-25)40-22-27-5-3-2-4-6-27/h2-18,20-21,29H,19,22H2,1H3,(H,35,37)(H,38,39)
InChIKeyUMXNHIJUANIVHH-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.82
Rot. Bonds10

About 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 68667288) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID68667288
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCc1ccc(C=Cc2ccc3nc(C(=O)NC(Cc4ccc(OCc5ccccc5)cc4)C(=O)O)cn3c2)cc1
InChIInChI=1S/C33H29N3O4/c1-23-7-9-24(10-8-23)11-12-26-15-18-31-34-30(21-36(31)20-26)32(37)35-29(33(38)39)19-25-13-16-28(17-14-25)40-22-27-5-3-2-4-6-27/h2-18,20-21,29H,19,22H2,1H3,(H,35,37)(H,38,39)
InChIKeyUMXNHIJUANIVHH-UHFFFAOYSA-N
XLogP5.82
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-phenylmethoxyphenyl)-2-[(6-pyridin-4-ylimidazo[1,2-a]pyridine-2-carbonyl)amino]propanoic acid
CID 59335657
methyl 2-[[6-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666283
2-[[(2S)-2-[(6-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 72880150
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677437
(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 70423548
(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
CID 90959902
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 68667288) is 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is Cc1ccc(C=Cc2ccc3nc(C(=O)NC(Cc4ccc(OCc5ccccc5)cc4)C(=O)O)cn3c2)cc1.
What is the InChIKey of 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is UMXNHIJUANIVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-23-7-9-24(10-8-23)11-12-26-15-18-31-34-30(21-36(31)20-26)32(37)35-29(33(38)39)19-25-13-16-28(17-14-25)40-22-27-5-3-2-4-6-27/h2-18,20-21,29H,19,22H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 531.61 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 68667288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).