3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid

C24H25N3O7 — CID 10205255

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid
SMILESCOc1ccccc1CN1CCC=C(NC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C24H25N3O7/c1-32-19-7-3-2-5-16(19)13-27-10-4-6-17(23(27)30)25-24(31)26-18(12-22(28)29)15-8-9-20-21(11-15)34-14-33-20/h2-3,5-9,11,18H,4,10,12-14H2,1H3,(H,28,29)(H2,25,26,31)
InChIKeyLWJJLFKUCWAXSD-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.56
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid (PubChem CID 10205255) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid
PubChem CID10205255
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid
SMILESCOc1ccccc1CN1CCC=C(NC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C24H25N3O7/c1-32-19-7-3-2-5-16(19)13-27-10-4-6-17(23(27)30)25-24(31)26-18(12-22(28)29)15-8-9-20-21(11-15)34-14-33-20/h2-3,5-9,11,18H,4,10,12-14H2,1H3,(H,28,29)(H2,25,26,31)
InChIKeyLWJJLFKUCWAXSD-UHFFFAOYSA-N
XLogP2.56
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
CID 77229271
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid
CID 162009220
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
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(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
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5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 63017209
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
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N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 30633120
methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
CID 3661414
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid
CID 87141806

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid (CID 10205255) is 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid is COc1ccccc1CN1CCC=C(NC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid?
The InChIKey is LWJJLFKUCWAXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-32-19-7-3-2-5-16(19)13-27-10-4-6-17(23(27)30)25-24(31)26-18(12-22(28)29)15-8-9-20-21(11-15)34-14-33-20/h2-3,5-9,11,18H,4,10,12-14H2,1H3,(H,28,29)(H2,25,26,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid has a molecular weight of 467.48 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 10205255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).