3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid

C23H35NO8 — CID 10789852

IUPAC3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)OCCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H35NO8/c1-15-12-16(2)19(23(6,7)14-18(25)26)17(13-15)31-21(28)30-11-10-29-9-8-24-20(27)32-22(3,4)5/h12-13H,8-11,14H2,1-7H3,(H,24,27)(H,25,26)
InChIKeyFQZZAOGFYTUTJZ-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.11
Rot. Bonds10

About 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid

3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid (PubChem CID 10789852) has the molecular formula C23H35NO8 and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid
PubChem CID10789852
Molecular FormulaC23H35NO8
Molecular Weight453.53 g/mol
Exact Mass453.24
IUPAC Name3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)OCCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H35NO8/c1-15-12-16(2)19(23(6,7)14-18(25)26)17(13-15)31-21(28)30-11-10-29-9-8-24-20(27)32-22(3,4)5/h12-13H,8-11,14H2,1-7H3,(H,24,27)(H,25,26)
InChIKeyFQZZAOGFYTUTJZ-UHFFFAOYSA-N
XLogP4.11
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75534948
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 11660330
ethane;2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetic acid
CID 142814707
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid (CID 10789852) is 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid is Cc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)OCCOCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid?
The InChIKey is FQZZAOGFYTUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO8/c1-15-12-16(2)19(23(6,7)14-18(25)26)17(13-15)31-21(28)30-11-10-29-9-8-24-20(27)32-22(3,4)5/h12-13H,8-11,14H2,1-7H3,(H,24,27)(H,25,26).
What are the key properties of 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid?
3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid has a molecular weight of 453.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 10789852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).