propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

C20H25NO4 — CID 54214394

IUPACpropan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)N(C)C
InChIInChI=1S/C20H25NO4/c1-14(2)24-20(23)19(21(3)4)13-15-5-9-17(10-6-15)25-18-11-7-16(22)8-12-18/h5-12,14,19,22H,13H2,1-4H3/t19-/m0/s1
InChIKeyPYDHIGVOZLPUQB-IBGZPJMESA-N
MW343.42 g/mol
LogP3.61
Rot. Bonds7

About propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate (PubChem CID 54214394) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
PubChem CID54214394
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namepropan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)N(C)C
InChIInChI=1S/C20H25NO4/c1-14(2)24-20(23)19(21(3)4)13-15-5-9-17(10-6-15)25-18-11-7-16(22)8-12-18/h5-12,14,19,22H,13H2,1-4H3/t19-/m0/s1
InChIKeyPYDHIGVOZLPUQB-IBGZPJMESA-N
XLogP3.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanamide
CID 70366423
propan-2-yl 2-ethoxy-3-(4-hydroxyphenyl)propanoate
CID 68679680
[(2S,3S)-1-[[(2R)-1-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138672284
[(2R,3S)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138672515
[(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 155298588
[(2S,3S)-1-[[(2S)-1-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138671980
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
4-[2-(dimethylamino)-3-methoxybut-3-enyl]phenol
CID 22946570
4-[(2S)-2-(dimethylamino)-3-methoxybut-3-enyl]phenol
CID 59873664
methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate
CID 155298543
methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,3S)-2-[(2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate
CID 155298552

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate (CID 54214394) is propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate is CC(C)OC(=O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)N(C)C.
What is the InChIKey of propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The InChIKey is PYDHIGVOZLPUQB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO4/c1-14(2)24-20(23)19(21(3)4)13-15-5-9-17(10-6-15)25-18-11-7-16(22)8-12-18/h5-12,14,19,22H,13H2,1-4H3/t19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate has a molecular weight of 343.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(dimethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate is sourced from PubChem (CID 54214394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).