tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C25H37N3O9 — CID 172604144

IUPACtert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCOc1ccc(C(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C25H37N3O9/c1-25(2,3)37-22(30)8-11-34-13-15-36-16-14-35-12-9-26-23(31)18-5-6-20(33-4)19(17-18)28-10-7-21(29)27-24(28)32/h5-6,17H,7-16H2,1-4H3,(H,26,31)(H,27,29,32)
InChIKeyJAQSMPNFVADZTD-UHFFFAOYSA-N
MW523.58 g/mol
LogP1.65
Rot. Bonds15

About tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 172604144) has the molecular formula C25H37N3O9 and a molecular weight of 523.58 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID172604144
Molecular FormulaC25H37N3O9
Molecular Weight523.58 g/mol
Exact Mass523.25
IUPAC Nametert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCOc1ccc(C(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C25H37N3O9/c1-25(2,3)37-22(30)8-11-34-13-15-36-16-14-35-12-9-26-23(31)18-5-6-20(33-4)19(17-18)28-10-7-21(29)27-24(28)32/h5-6,17H,7-16H2,1-4H3,(H,26,31)(H,27,29,32)
InChIKeyJAQSMPNFVADZTD-UHFFFAOYSA-N
XLogP1.65
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid
CID 171800273
tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate
CID 164851300
tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate
CID 164851150
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxy-N-piperidin-4-ylbenzamide
CID 172604568
1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
CID 171521582
3-[[4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoic acid
CID 119351118
3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 167653140
phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate
CID 175264333
1-[5-[4-[4-(aminomethyl)benzoyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
CID 172604784
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 175658269
2-[[4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 119350135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 172604144) is tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is COc1ccc(C(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C)cc1N1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is JAQSMPNFVADZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O9/c1-25(2,3)37-22(30)8-11-34-13-15-36-16-14-35-12-9-26-23(31)18-5-6-20(33-4)19(17-18)28-10-7-21(29)27-24(28)32/h5-6,17H,7-16H2,1-4H3,(H,26,31)(H,27,29,32).
What are the key properties of tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 523.58 g/mol, XLogP of 1.65, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 172604144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).