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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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid
CID 10505264
methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
CID 87429404
2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid
CID 69125565
2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
CID 161307667
2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid
CID 69127832
methyl 2-[1-(1-methylpiperidin-3-yl)ethylamino]benzoate
CID 43308775
(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 10767544
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
CID 71733920
2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
CID 68998811
2-methylsulfanyl-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619767
2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 131726975
(2S)-2-(2-ethoxycarbonylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10791917

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).