3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C28H36N2O6 — CID 155369482

IUPAC3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)C(Cc1cccc(OCCOc2cccc(CC(C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C28H36N2O6/c31-27(32)25(21-7-9-29-17-21)15-19-3-1-5-23(13-19)35-11-12-36-24-6-2-4-20(14-24)16-26(28(33)34)22-8-10-30-18-22/h1-6,13-14,21-22,25-26,29-30H,7-12,15-18H2,(H,31,32)(H,33,34)/t21-,22-,25?,26?/m0/s1
InChIKeyGVQKPOIKCFROBR-FPMFRTRJSA-N
MW496.60 g/mol
LogP2.85
Rot. Bonds13

About 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 155369482) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID155369482
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)C(Cc1cccc(OCCOc2cccc(CC(C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C28H36N2O6/c31-27(32)25(21-7-9-29-17-21)15-19-3-1-5-23(13-19)35-11-12-36-24-6-2-4-20(14-24)16-26(28(33)34)22-8-10-30-18-22/h1-6,13-14,21-22,25-26,29-30H,7-12,15-18H2,(H,31,32)(H,33,34)/t21-,22-,25?,26?/m0/s1
InChIKeyGVQKPOIKCFROBR-FPMFRTRJSA-N
XLogP2.85
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]acetyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774872
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
(2S)-3-[3-[2-[[2-[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]furan-2-yl]acetyl]-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl]amino]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774919
(2S)-2-[(3R)-pyrrolidin-3-yl]-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
CID 170085675
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
(2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 170085797
(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775009
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
(2S)-2-[(4R)-azepan-4-yl]-3-[3-[2-[2-[3-[(2S)-2-[(4R)-azepan-4-yl]-2-carboxyethyl]phenoxy]ethyl-[[3-[(2S)-2-[(4R)-azepan-4-yl]-2-carboxyethyl]phenyl]methyl]amino]-2-oxoethyl]phenyl]propanoic acid
CID 176775219
(2S)-3-[3-[(4-phenylmethoxyphenyl)carbamoylamino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 170084964
(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid
CID 176774959

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 155369482) is 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is O=C(O)C(Cc1cccc(OCCOc2cccc(CC(C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1.
What is the InChIKey of 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is GVQKPOIKCFROBR-FPMFRTRJSA-N. The full InChI is InChI=1S/C28H36N2O6/c31-27(32)25(21-7-9-29-17-21)15-19-3-1-5-23(13-19)35-11-12-36-24-6-2-4-20(14-24)16-26(28(33)34)22-8-10-30-18-22/h1-6,13-14,21-22,25-26,29-30H,7-12,15-18H2,(H,31,32)(H,33,34)/t21-,22-,25?,26?/m0/s1.
What are the key properties of 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 496.60 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 155369482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).