2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid

C24H28N2O7 — CID 163225234

IUPAC2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cccc(-c3cccc(OCCCC(=O)NCC(=O)O)c3)c2)CN1
InChIInChI=1S/C24H28N2O7/c1-31-24(30)21-13-20(14-25-21)33-19-8-3-6-17(12-19)16-5-2-7-18(11-16)32-10-4-9-22(27)26-15-23(28)29/h2-3,5-8,11-12,20-21,25H,4,9-10,13-15H2,1H3,(H,26,27)(H,28,29)/t20-,21+/m1/s1
InChIKeyRLDKCQONOAEVCJ-RTWAWAEBSA-N
MW456.50 g/mol
LogP2.00
Rot. Bonds11

About 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid

2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid (PubChem CID 163225234) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid
PubChem CID163225234
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cccc(-c3cccc(OCCCC(=O)NCC(=O)O)c3)c2)CN1
InChIInChI=1S/C24H28N2O7/c1-31-24(30)21-13-20(14-25-21)33-19-8-3-6-17(12-19)16-5-2-7-18(11-16)32-10-4-9-22(27)26-15-23(28)29/h2-3,5-8,11-12,20-21,25H,4,9-10,13-15H2,1H3,(H,26,27)(H,28,29)/t20-,21+/m1/s1
InChIKeyRLDKCQONOAEVCJ-RTWAWAEBSA-N
XLogP2.00
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid?
The IUPAC name of 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid (CID 163225234) is 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid?
The canonical SMILES for 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid is COC(=O)[C@@H]1C[C@@H](Oc2cccc(-c3cccc(OCCCC(=O)NCC(=O)O)c3)c2)CN1.
What is the InChIKey of 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid?
The InChIKey is RLDKCQONOAEVCJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-31-24(30)21-13-20(14-25-21)33-19-8-3-6-17(12-19)16-5-2-7-18(11-16)32-10-4-9-22(27)26-15-23(28)29/h2-3,5-8,11-12,20-21,25H,4,9-10,13-15H2,1H3,(H,26,27)(H,28,29)/t20-,21+/m1/s1.
What are the key properties of 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid?
2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxyphenyl]phenoxy]butanoylamino]acetic acid is sourced from PubChem (CID 163225234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).