3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H33N3O7 — CID 22234379

IUPAC3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C26H33N3O7/c1-2-35-24(25(30)31)17-19-7-13-23(14-8-19)36-16-15-28(18-20-5-3-4-6-20)26(32)27-21-9-11-22(12-10-21)29(33)34/h7-14,20,24H,2-6,15-18H2,1H3,(H,27,32)(H,30,31)
InChIKeyLDWNSNBJFZTGNP-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.73
Rot. Bonds13

About 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234379) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22234379
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C26H33N3O7/c1-2-35-24(25(30)31)17-19-7-13-23(14-8-19)36-16-15-28(18-20-5-3-4-6-20)26(32)27-21-9-11-22(12-10-21)29(33)34/h7-14,20,24H,2-6,15-18H2,1H3,(H,27,32)(H,30,31)
InChIKeyLDWNSNBJFZTGNP-UHFFFAOYSA-N
XLogP4.73
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230699
3-[4-[2-[cyclobutylmethyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229525
3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233650
3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230111
3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230729
3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230776
2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229552
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
3-[4-[2-[butylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230259
3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230233
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234376

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234379) is 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is LDWNSNBJFZTGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-2-35-24(25(30)31)17-19-7-13-23(14-8-19)36-16-15-28(18-20-5-3-4-6-20)26(32)27-21-9-11-22(12-10-21)29(33)34/h7-14,20,24H,2-6,15-18H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 499.56 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).