tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate

C26H35NO5 — CID 59060780

IUPACtert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc2c(c1)CC[C@H](CNC[C@H](O)COc1ccccc1)O2
InChIInChI=1S/C26H35NO5/c1-26(2,3)32-25(29)14-10-19-9-13-24-20(15-19)11-12-23(31-24)17-27-16-21(28)18-30-22-7-5-4-6-8-22/h4-9,13,15,21,23,27-28H,10-12,14,16-18H2,1-3H3/t21-,23+/m0/s1
InChIKeyODPWMFQNMSHIRR-JTHBVZDNSA-N
MW441.57 g/mol
LogP3.68
Rot. Bonds10

About tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate

tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate (PubChem CID 59060780) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
PubChem CID59060780
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Nametert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc2c(c1)CC[C@H](CNC[C@H](O)COc1ccccc1)O2
InChIInChI=1S/C26H35NO5/c1-26(2,3)32-25(29)14-10-19-9-13-24-20(15-19)11-12-23(31-24)17-27-16-21(28)18-30-22-7-5-4-6-8-22/h4-9,13,15,21,23,27-28H,10-12,14,16-18H2,1-3H3/t21-,23+/m0/s1
InChIKeyODPWMFQNMSHIRR-JTHBVZDNSA-N
XLogP3.68
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 22744231
tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060814
3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 20627863
4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060829
N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide
CID 139997501
tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
CID 149039355
(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 162119968
4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627899
ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 22888563
4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627876
4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627893
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate (CID 59060780) is tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate is CC(C)(C)OC(=O)CCc1ccc2c(c1)CC[C@H](CNC[C@H](O)COc1ccccc1)O2.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The InChIKey is ODPWMFQNMSHIRR-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H35NO5/c1-26(2,3)32-25(29)14-10-19-9-13-24-20(15-19)11-12-23(31-24)17-27-16-21(28)18-30-22-7-5-4-6-8-22/h4-9,13,15,21,23,27-28H,10-12,14,16-18H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate has a molecular weight of 441.57 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate is sourced from PubChem (CID 59060780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).