3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C25H29N3O6 — CID 23736865

IUPAC3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCOC(=O)N1CCCN(C(=O)c2cccc(C)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1
InChIInChI=1S/C25H29N3O6/c1-16-7-4-9-18(13-16)20(15-21(29)30)26-22(31)23-27(11-6-12-28(23)25(33)34-3)24(32)19-10-5-8-17(2)14-19/h4-5,7-10,13-14,20,23H,6,11-12,15H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyWHVBXTXEQHRWMK-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.88
Rot. Bonds6

About 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23736865) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23736865
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCOC(=O)N1CCCN(C(=O)c2cccc(C)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1
InChIInChI=1S/C25H29N3O6/c1-16-7-4-9-18(13-16)20(15-21(29)30)26-22(31)23-27(11-6-12-28(23)25(33)34-3)24(32)19-10-5-8-17(2)14-19/h4-5,7-10,13-14,20,23H,6,11-12,15H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyWHVBXTXEQHRWMK-UHFFFAOYSA-N
XLogP2.88
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23995613
3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23789961
3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23881275
3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23762170
3-[[1-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23791326
3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23741292
3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23963753
3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23884670
3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23851237
3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23877972
3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23988359
3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23904216

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23736865) is 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is COC(=O)N1CCCN(C(=O)c2cccc(C)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1.
What is the InChIKey of 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is WHVBXTXEQHRWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-16-7-4-9-18(13-16)20(15-21(29)30)26-22(31)23-27(11-6-12-28(23)25(33)34-3)24(32)19-10-5-8-17(2)14-19/h4-5,7-10,13-14,20,23H,6,11-12,15H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 467.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23736865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).