ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate

C23H32N4O9 — CID 6736185

IUPACditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)CC(NC(=O)CNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O9/c1-22(2,3)35-19(30)11-16(21(32)36-23(4,5)6)26-18(29)13-24-17(28)12-25-20(31)14-7-9-15(10-8-14)27(33)34/h7-10,16H,11-13H2,1-6H3,(H,24,28)(H,25,31)(H,26,29)
InChIKeyFYIULYWGBIXAIA-UHFFFAOYSA-N
MW508.53 g/mol
LogP1.00
Rot. Bonds10

About ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate

ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate (PubChem CID 6736185) has the molecular formula C23H32N4O9 and a molecular weight of 508.53 g/mol. Its IUPAC name is ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate
PubChem CID6736185
Molecular FormulaC23H32N4O9
Molecular Weight508.53 g/mol
Exact Mass508.22
IUPAC Nameditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)CC(NC(=O)CNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O9/c1-22(2,3)35-19(30)11-16(21(32)36-23(4,5)6)26-18(29)13-24-17(28)12-25-20(31)14-7-9-15(10-8-14)27(33)34/h7-10,16H,11-13H2,1-6H3,(H,24,28)(H,25,31)(H,26,29)
InChIKeyFYIULYWGBIXAIA-UHFFFAOYSA-N
XLogP1.00
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 51.00
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

4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
CID 2968573
ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate
CID 129077492
4-ethoxy-N-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 60552577
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 6734308

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate?
The IUPAC name of ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate (CID 6736185) is ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate?
The canonical SMILES for ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)CNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate?
The InChIKey is FYIULYWGBIXAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O9/c1-22(2,3)35-19(30)11-16(21(32)36-23(4,5)6)26-18(29)13-24-17(28)12-25-20(31)14-7-9-15(10-8-14)27(33)34/h7-10,16H,11-13H2,1-6H3,(H,24,28)(H,25,31)(H,26,29).
What are the key properties of ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate?
ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate has a molecular weight of 508.53 g/mol, XLogP of 1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate is sourced from PubChem (CID 6736185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).