3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H30N2O8 — CID 22231930

IUPAC3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccc(C)c([N+](=O)[O-])c2)cc1)C(=O)O
InChIInChI=1S/C25H30N2O8/c1-3-33-23(24(28)29)14-18-7-10-20(11-8-18)34-13-12-26(16-19-5-6-19)25(30)35-21-9-4-17(2)22(15-21)27(31)32/h4,7-11,15,19,23H,3,5-6,12-14,16H2,1-2H3,(H,28,29)
InChIKeyGKTFEKIMOHCPMM-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.23
Rot. Bonds13

About 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231930) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231930
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccc(C)c([N+](=O)[O-])c2)cc1)C(=O)O
InChIInChI=1S/C25H30N2O8/c1-3-33-23(24(28)29)14-18-7-10-20(11-8-18)34-13-12-26(16-19-5-6-19)25(30)35-21-9-4-17(2)22(15-21)27(31)32/h4,7-11,15,19,23H,3,5-6,12-14,16H2,1-2H3,(H,28,29)
InChIKeyGKTFEKIMOHCPMM-UHFFFAOYSA-N
XLogP4.23
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232776
3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233238
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230918
3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232320
3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231258
3-[4-[2-[cyclohexylmethyl(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232929
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234379
2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
CID 22233755

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231930) is 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Oc2ccc(C)c([N+](=O)[O-])c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is GKTFEKIMOHCPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-3-33-23(24(28)29)14-18-7-10-20(11-8-18)34-13-12-26(16-19-5-6-19)25(30)35-21-9-4-17(2)22(15-21)27(31)32/h4,7-11,15,19,23H,3,5-6,12-14,16H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 486.52 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopropylmethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).