3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid

C17H18N2O5 — CID 76807557

IUPAC3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid
SMILESCC(Cc1ccc(O)cc1)(NC(=O)OCc1ccncc1)C(=O)O
InChIInChI=1S/C17H18N2O5/c1-17(15(21)22,10-12-2-4-14(20)5-3-12)19-16(23)24-11-13-6-8-18-9-7-13/h2-9,20H,10-11H2,1H3,(H,19,23)(H,21,22)
InChIKeySLIWUEAWVIMDSB-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.10
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid

3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid (PubChem CID 76807557) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid
PubChem CID76807557
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid
SMILESCC(Cc1ccc(O)cc1)(NC(=O)OCc1ccncc1)C(=O)O
InChIInChI=1S/C17H18N2O5/c1-17(15(21)22,10-12-2-4-14(20)5-3-12)19-16(23)24-11-13-6-8-18-9-7-13/h2-9,20H,10-11H2,1H3,(H,19,23)(H,21,22)
InChIKeySLIWUEAWVIMDSB-UHFFFAOYSA-N
XLogP2.10
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
(2S)-2-[deuterio(methyl)amino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 87409389
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate
CID 131740234
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
CID 77246298
[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
CID 66988940
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid (CID 76807557) is 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid is CC(Cc1ccc(O)cc1)(NC(=O)OCc1ccncc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is SLIWUEAWVIMDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-17(15(21)22,10-12-2-4-14(20)5-3-12)19-16(23)24-11-13-6-8-18-9-7-13/h2-9,20H,10-11H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid?
3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 76807557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).