[(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate

C31H39NO6 — CID 67933243

IUPAC[(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate
SMILESCCC(Oc1ccccc1)C(=O)OC[C@H](CC)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C31H39NO6/c1-3-25(22-37-31(35)29(4-2)38-28-18-12-7-13-19-28)32(30(34)20-24-14-8-5-9-15-24)21-26(33)23-36-27-16-10-6-11-17-27/h5-19,25-26,29-30,33-34H,3-4,20-23H2,1-2H3/t25-,26-,29?,30+/m0/s1
InChIKeyZFSRZDQMFXKUDG-DTNTYFDXSA-N
MW521.65 g/mol
LogP4.47
Rot. Bonds16

About [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate

[(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate (PubChem CID 67933243) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate
PubChem CID67933243
Molecular FormulaC31H39NO6
Molecular Weight521.65 g/mol
Exact Mass521.28
IUPAC Name[(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate
SMILESCCC(Oc1ccccc1)C(=O)OC[C@H](CC)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C31H39NO6/c1-3-25(22-37-31(35)29(4-2)38-28-18-12-7-13-19-28)32(30(34)20-24-14-8-5-9-15-24)21-26(33)23-36-27-16-10-6-11-17-27/h5-19,25-26,29-30,33-34H,3-4,20-23H2,1-2H3/t25-,26-,29?,30+/m0/s1
InChIKeyZFSRZDQMFXKUDG-DTNTYFDXSA-N
XLogP4.47
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate with MolForge

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Related Compounds

ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 67933222
4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide
CID 67933175
(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol
CID 67933235
1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
CID 19809079
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
benzyl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672716
[2-(benzylamino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555759
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
butyl-(2-hydroxy-3-phenoxypropyl)carbamic acid
CID 173251132
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7555599
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate?
The IUPAC name of [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate (CID 67933243) is [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate?
The canonical SMILES for [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate is CCC(Oc1ccccc1)C(=O)OC[C@H](CC)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate?
The InChIKey is ZFSRZDQMFXKUDG-DTNTYFDXSA-N. The full InChI is InChI=1S/C31H39NO6/c1-3-25(22-37-31(35)29(4-2)38-28-18-12-7-13-19-28)32(30(34)20-24-14-8-5-9-15-24)21-26(33)23-36-27-16-10-6-11-17-27/h5-19,25-26,29-30,33-34H,3-4,20-23H2,1-2H3/t25-,26-,29?,30+/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate?
[(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate has a molecular weight of 521.65 g/mol, XLogP of 4.47, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate is sourced from PubChem (CID 67933243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).