tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C21H33NO5 — CID 135352945

IUPACtert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5/c1-14(18(24)26-20(2,3)4)12-16(22-19(25)27-21(5,6)7)13-15-8-10-17(23)11-9-15/h8-11,14,16,23H,12-13H2,1-7H3,(H,22,25)/t14?,16-/m1/s1
InChIKeyGMTFNCWVZWZIOS-BZSJEYESSA-N
MW379.50 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 135352945) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID135352945
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nametert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5/c1-14(18(24)26-20(2,3)4)12-16(22-19(25)27-21(5,6)7)13-15-8-10-17(23)11-9-15/h8-11,14,16,23H,12-13H2,1-7H3,(H,22,25)/t14?,16-/m1/s1
InChIKeyGMTFNCWVZWZIOS-BZSJEYESSA-N
XLogP4.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847
tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352913
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
S-methyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanethioate
CID 144755445
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
CID 169438942
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pentanoic acid
CID 169438786
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 135352945) is tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is GMTFNCWVZWZIOS-BZSJEYESSA-N. The full InChI is InChI=1S/C21H33NO5/c1-14(18(24)26-20(2,3)4)12-16(22-19(25)27-21(5,6)7)13-15-8-10-17(23)11-9-15/h8-11,14,16,23H,12-13H2,1-7H3,(H,22,25)/t14?,16-/m1/s1.
What are the key properties of tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 379.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 135352945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).