(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid

C25H30N2O7 — CID 10814217

IUPAC(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@H](Cc2ccc(O)cc2)C(=O)O)C(=O)[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C25H30N2O7/c1-25(2,3)34-24(33)27-13-12-26(21(23(31)32)15-17-6-10-19(29)11-7-17)22(30)20(27)14-16-4-8-18(28)9-5-16/h4-11,20-21,28-29H,12-15H2,1-3H3,(H,31,32)/t20-,21-/m1/s1
InChIKeyBOCLYVHZWLNMBE-NHCUHLMSSA-N
MW470.52 g/mol
LogP2.78
Rot. Bonds6

About (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid (PubChem CID 10814217) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid
PubChem CID10814217
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@H](Cc2ccc(O)cc2)C(=O)O)C(=O)[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C25H30N2O7/c1-25(2,3)34-24(33)27-13-12-26(21(23(31)32)15-17-6-10-19(29)11-7-17)22(30)20(27)14-16-4-8-18(28)9-5-16/h4-11,20-21,28-29H,12-15H2,1-3H3,(H,31,32)/t20-,21-/m1/s1
InChIKeyBOCLYVHZWLNMBE-NHCUHLMSSA-N
XLogP2.78
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692841
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971285
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate
CID 10528305
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid
CID 60792014
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 53356506
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
3-[4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]imidazol-4-yl]propanoic acid
CID 67901546
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate
CID 70382178

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid (CID 10814217) is (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid is CC(C)(C)OC(=O)N1CCN([C@H](Cc2ccc(O)cc2)C(=O)O)C(=O)[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid?
The InChIKey is BOCLYVHZWLNMBE-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-25(2,3)34-24(33)27-13-12-26(21(23(31)32)15-17-6-10-19(29)11-7-17)22(30)20(27)14-16-4-8-18(28)9-5-16/h4-11,20-21,28-29H,12-15H2,1-3H3,(H,31,32)/t20-,21-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid has a molecular weight of 470.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 10814217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).