3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H23NO5 — CID 170881285

IUPAC3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCc1ccc(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO5/c1-5-10-6-7-13(18)11(8-10)9-12(14(19)20)17-15(21)22-16(2,3)4/h6-8,12,18H,5,9H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyJPRCVCDXTXORBD-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.47
Rot. Bonds5

About 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881285) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881285
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCc1ccc(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO5/c1-5-10-6-7-13(18)11(8-10)9-12(14(19)20)17-15(21)22-16(2,3)4/h6-8,12,18H,5,9H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyJPRCVCDXTXORBD-UHFFFAOYSA-N
XLogP2.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880776
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881286
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881562
3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881288
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880935
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881285) is 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCc1ccc(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JPRCVCDXTXORBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-10-6-7-13(18)11(8-10)9-12(14(19)20)17-15(21)22-16(2,3)4/h6-8,12,18H,5,9H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).