2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid

C28H30N2O5 — CID 54362615

IUPAC2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
SMILESCOC(=O)c1ccccc1NC(Cc1ccc(OCC2CCCN2c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-34-28(33)24-11-5-6-12-25(24)29-26(27(31)32)18-20-13-15-23(16-14-20)35-19-22-10-7-17-30(22)21-8-3-2-4-9-21/h2-6,8-9,11-16,22,26,29H,7,10,17-19H2,1H3,(H,31,32)
InChIKeyUNOADLLIDAEBJH-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.63
Rot. Bonds10

About 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid

2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 54362615) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
PubChem CID54362615
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
SMILESCOC(=O)c1ccccc1NC(Cc1ccc(OCC2CCCN2c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-34-28(33)24-11-5-6-12-25(24)29-26(27(31)32)18-20-13-15-23(16-14-20)35-19-22-10-7-17-30(22)21-8-3-2-4-9-21/h2-6,8-9,11-16,22,26,29H,7,10,17-19H2,1H3,(H,31,32)
InChIKeyUNOADLLIDAEBJH-UHFFFAOYSA-N
XLogP4.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid (CID 54362615) is 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid is COC(=O)c1ccccc1NC(Cc1ccc(OCC2CCCN2c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid?
The InChIKey is UNOADLLIDAEBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-34-28(33)24-11-5-6-12-25(24)29-26(27(31)32)18-20-13-15-23(16-14-20)35-19-22-10-7-17-30(22)21-8-3-2-4-9-21/h2-6,8-9,11-16,22,26,29H,7,10,17-19H2,1H3,(H,31,32).
What are the key properties of 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid?
2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonylanilino)-3-[4-[(1-phenylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 54362615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).