tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate

C29H32N4O6 — CID 139672023

IUPACtert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(NCC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H32N4O6/c1-29(2,3)39-26(35)19-37-24-15-13-23(14-16-24)32-25(34)17-31-22-11-9-21(10-12-22)27(30)33-28(36)38-18-20-7-5-4-6-8-20/h4-16,31H,17-19H2,1-3H3,(H,32,34)(H2,30,33,36)
InChIKeyWOLNGQOYJLAICD-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.71
Rot. Bonds10

About tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate

tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate (PubChem CID 139672023) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
PubChem CID139672023
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Nametert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(NCC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H32N4O6/c1-29(2,3)39-26(35)19-37-24-15-13-23(14-16-24)32-25(34)17-31-22-11-9-21(10-12-22)27(30)33-28(36)38-18-20-7-5-4-6-8-20/h4-16,31H,17-19H2,1-3H3,(H,32,34)(H2,30,33,36)
InChIKeyWOLNGQOYJLAICD-UHFFFAOYSA-N
XLogP4.71
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 152773240
4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]-N-propan-2-ylbenzamide
CID 54840386
tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate
CID 70192157
propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54822023
N,N-diethyl-4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
CID 37221073
N-[4-[[2-(4-phenylmethoxyanilino)acetyl]amino]phenyl]butanamide
CID 54821938
4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54846404
3-methyl-N-[4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]phenyl]benzamide
CID 54840284
2-[4-(dimethylamino)anilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 109010303
N-[4-[acetyl(methyl)amino]phenyl]-2-(4-phenylmethoxyanilino)acetamide
CID 54821839
4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]-N,N-dipropylbenzamide
CID 54832179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate (CID 139672023) is tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(NCC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate?
The InChIKey is WOLNGQOYJLAICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-29(2,3)39-26(35)19-37-24-15-13-23(14-16-24)32-25(34)17-31-22-11-9-21(10-12-22)27(30)33-28(36)38-18-20-7-5-4-6-8-20/h4-16,31H,17-19H2,1-3H3,(H,32,34)(H2,30,33,36).
What are the key properties of tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate?
tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate has a molecular weight of 532.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate is sourced from PubChem (CID 139672023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).