2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C18H27NO5 — CID 174758174

IUPAC2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCN(C(=O)OC(C)(C)C)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H27NO5/c1-5-6-11-19(17(23)24-18(2,3)4)15(16(21)22)12-13-7-9-14(20)10-8-13/h7-10,15,20H,5-6,11-12H2,1-4H3,(H,21,22)
InChIKeyVJBWFOAWUCZISF-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.43
Rot. Bonds7

About 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 174758174) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID174758174
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCN(C(=O)OC(C)(C)C)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H27NO5/c1-5-6-11-19(17(23)24-18(2,3)4)15(16(21)22)12-13-7-9-14(20)10-8-13/h7-10,15,20H,5-6,11-12H2,1-4H3,(H,21,22)
InChIKeyVJBWFOAWUCZISF-UHFFFAOYSA-N
XLogP3.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22811500
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392
(2S)-3-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
CID 67388326
2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 139433016
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 174758174) is 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCCCN(C(=O)OC(C)(C)C)C(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is VJBWFOAWUCZISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-5-6-11-19(17(23)24-18(2,3)4)15(16(21)22)12-13-7-9-14(20)10-8-13/h7-10,15,20H,5-6,11-12H2,1-4H3,(H,21,22).
What are the key properties of 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 174758174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).