3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C24H27N5O7 — CID 23996046

IUPAC3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCCOC(=O)CNc1c(C(C)C)nc2c(C(=O)NC(CC(=O)O)c3cccc([N+](=O)[O-])c3)cccn12
InChIInChI=1S/C24H27N5O7/c1-4-36-20(32)13-25-23-21(14(2)3)27-22-17(9-6-10-28(22)23)24(33)26-18(12-19(30)31)15-7-5-8-16(11-15)29(34)35/h5-11,14,18,25H,4,12-13H2,1-3H3,(H,26,33)(H,30,31)
InChIKeyFGIZCFNNOGZQIH-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.29
Rot. Bonds11

About 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23996046) has the molecular formula C24H27N5O7 and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
PubChem CID23996046
Molecular FormulaC24H27N5O7
Molecular Weight497.51 g/mol
Exact Mass497.19
IUPAC Name3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCCOC(=O)CNc1c(C(C)C)nc2c(C(=O)NC(CC(=O)O)c3cccc([N+](=O)[O-])c3)cccn12
InChIInChI=1S/C24H27N5O7/c1-4-36-20(32)13-25-23-21(14(2)3)27-22-17(9-6-10-28(22)23)24(33)26-18(12-19(30)31)15-7-5-8-16(11-15)29(34)35/h5-11,14,18,25H,4,12-13H2,1-3H3,(H,26,33)(H,30,31)
InChIKeyFGIZCFNNOGZQIH-UHFFFAOYSA-N
XLogP3.29
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23792219
3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23877144
3-cyclohexyl-3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]propanoic acid
CID 23959823
3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23906339
ethyl 2-[(2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 42738235
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
CID 42584023
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate
CID 139690714
3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid
CID 143288217
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride
CID 90485620

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23996046) is 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is CCOC(=O)CNc1c(C(C)C)nc2c(C(=O)NC(CC(=O)O)c3cccc([N+](=O)[O-])c3)cccn12.
What is the InChIKey of 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is FGIZCFNNOGZQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O7/c1-4-36-20(32)13-25-23-21(14(2)3)27-22-17(9-6-10-28(22)23)24(33)26-18(12-19(30)31)15-7-5-8-16(11-15)29(34)35/h5-11,14,18,25H,4,12-13H2,1-3H3,(H,26,33)(H,30,31).
What are the key properties of 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 497.51 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23996046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).