2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid

C27H33N3O9 — CID 136933614

IUPAC2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1OC(=O)c1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O9/c1-26(2,3)38-24(34)29-23(30-25(35)39-27(4,5)6)28-18-11-9-17(10-12-18)22(33)37-19-13-8-16(15-21(31)32)14-20(19)36-7/h8-14H,15H2,1-7H3,(H,31,32)(H2,28,29,30,34,35)
InChIKeyOQWUEKWAAIVPKE-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid

2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid (PubChem CID 136933614) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
PubChem CID136933614
Molecular FormulaC27H33N3O9
Molecular Weight543.57 g/mol
Exact Mass543.22
IUPAC Name2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1OC(=O)c1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O9/c1-26(2,3)38-24(34)29-23(30-25(35)39-27(4,5)6)28-18-11-9-17(10-12-18)22(33)37-19-13-8-16(15-21(31)32)14-20(19)36-7/h8-14H,15H2,1-7H3,(H,31,32)(H2,28,29,30,34,35)
InChIKeyOQWUEKWAAIVPKE-UHFFFAOYSA-N
XLogP4.58
TPSA161.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136611459
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933603
carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 176547419
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
[4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933684
[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 155587056
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635
[3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933671
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate
CID 142432157
[5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136998562

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid (CID 136933614) is 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)ccc1OC(=O)c1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid?
The InChIKey is OQWUEKWAAIVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O9/c1-26(2,3)38-24(34)29-23(30-25(35)39-27(4,5)6)28-18-11-9-17(10-12-18)22(33)37-19-13-8-16(15-21(31)32)14-20(19)36-7/h8-14H,15H2,1-7H3,(H,31,32)(H2,28,29,30,34,35).
What are the key properties of 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid?
2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid has a molecular weight of 543.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 136933614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).