[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid

C18H20N2O5 — CID 66988940

IUPAC[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
SMILESCOC(=O)[C@](C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-18(16(22)25-2,11-13-3-5-15(21)6-4-13)20(17(23)24)12-14-7-9-19-10-8-14/h3-10,21H,11-12H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyQPQPJSCJPSEJQC-SFHVURJKSA-N
MW344.37 g/mol
LogP2.44
Rot. Bonds6

About [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid

[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid (PubChem CID 66988940) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
PubChem CID66988940
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
SMILESCOC(=O)[C@](C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-18(16(22)25-2,11-13-3-5-15(21)6-4-13)20(17(23)24)12-14-7-9-19-10-8-14/h3-10,21H,11-12H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyQPQPJSCJPSEJQC-SFHVURJKSA-N
XLogP2.44
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
CID 77246298
[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66988658
3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid
CID 76807557
methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
CID 67816552
(2,6-dimethyl-4-pyridinyl)methyl-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamic acid
CID 66988213
3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid
CID 174841587
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
methyl N-[(4-hydroxyphenyl)methyl]-N-methylcarbamate
CID 61044601
4-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-methylbutanoic acid
CID 55084268
methyl 2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 77265757
dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
CID 102312983
methyl 2-(propylamino)-2-pyridin-4-ylpropanoate
CID 60795990

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid?
The IUPAC name of [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid (CID 66988940) is [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid.
What is the SMILES notation for [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid?
The canonical SMILES for [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid is COC(=O)[C@](C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O.
What is the InChIKey of [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid?
The InChIKey is QPQPJSCJPSEJQC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(16(22)25-2,11-13-3-5-15(21)6-4-13)20(17(23)24)12-14-7-9-19-10-8-14/h3-10,21H,11-12H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid?
[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid has a molecular weight of 344.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid is sourced from PubChem (CID 66988940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).