4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid

C22H28N2O4 — CID 70251699

IUPAC4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid
SMILESCOCO[C@H]1CCN(C[C@H](CNc2ccc(C(=O)O)cc2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O4/c1-27-16-28-21-11-12-24(15-21)14-19(17-5-3-2-4-6-17)13-23-20-9-7-18(8-10-20)22(25)26/h2-10,19,21,23H,11-16H2,1H3,(H,25,26)/t19-,21-/m0/s1
InChIKeyYXFAQGTTXRKIDW-FPOVZHCZSA-N
MW384.48 g/mol
LogP3.28
Rot. Bonds10

About 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid

4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid (PubChem CID 70251699) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid
PubChem CID70251699
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid
SMILESCOCO[C@H]1CCN(C[C@H](CNc2ccc(C(=O)O)cc2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O4/c1-27-16-28-21-11-12-24(15-21)14-19(17-5-3-2-4-6-17)13-23-20-9-7-18(8-10-20)22(25)26/h2-10,19,21,23H,11-16H2,1H3,(H,25,26)/t19-,21-/m0/s1
InChIKeyYXFAQGTTXRKIDW-FPOVZHCZSA-N
XLogP3.28
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid (CID 70251699) is 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid is COCO[C@H]1CCN(C[C@H](CNc2ccc(C(=O)O)cc2)c2ccccc2)C1.
What is the InChIKey of 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid?
The InChIKey is YXFAQGTTXRKIDW-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-27-16-28-21-11-12-24(15-21)14-19(17-5-3-2-4-6-17)13-23-20-9-7-18(8-10-20)22(25)26/h2-10,19,21,23H,11-16H2,1H3,(H,25,26)/t19-,21-/m0/s1.
What are the key properties of 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid?
4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid has a molecular weight of 384.48 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid is sourced from PubChem (CID 70251699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).