benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

C26H33N3O6 — CID 54139954

IUPACbenzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H33N3O6/c1-26(2,3)35-24(32)27-22(17-19-9-11-21(30)12-10-19)23(31)28-13-15-29(16-14-28)25(33)34-18-20-7-5-4-6-8-20/h4-12,22,30H,13-18H2,1-3H3,(H,27,32)/t22-/m0/s1
InChIKeyOAKAHJFBLOJFDM-QFIPXVFZSA-N
MW483.57 g/mol
LogP3.31
Rot. Bonds6

About benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 54139954) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID54139954
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Namebenzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H33N3O6/c1-26(2,3)35-24(32)27-22(17-19-9-11-21(30)12-10-19)23(31)28-13-15-29(16-14-28)25(33)34-18-20-7-5-4-6-8-20/h4-12,22,30H,13-18H2,1-3H3,(H,27,32)/t22-/m0/s1
InChIKeyOAKAHJFBLOJFDM-QFIPXVFZSA-N
XLogP3.31
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 101255341
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69113426
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (CID 54139954) is benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is OAKAHJFBLOJFDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-26(2,3)35-24(32)27-22(17-19-9-11-21(30)12-10-19)23(31)28-13-15-29(16-14-28)25(33)34-18-20-7-5-4-6-8-20/h4-12,22,30H,13-18H2,1-3H3,(H,27,32)/t22-/m0/s1.
What are the key properties of benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 54139954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).