tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate

C27H37N3O4 — CID 20774405

IUPACtert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate
SMILESCC(C)CNCC(O)C(Cc1ccc(OCc2cccc(C#N)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H37N3O4/c1-19(2)16-29-17-25(31)24(30-26(32)34-27(3,4)5)14-20-9-11-23(12-10-20)33-18-22-8-6-7-21(13-22)15-28/h6-13,19,24-25,29,31H,14,16-18H2,1-5H3,(H,30,32)
InChIKeyGEYQIRHMNHNTOG-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.18
Rot. Bonds11

About tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate

tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate (PubChem CID 20774405) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate
PubChem CID20774405
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nametert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate
SMILESCC(C)CNCC(O)C(Cc1ccc(OCc2cccc(C#N)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H37N3O4/c1-19(2)16-29-17-25(31)24(30-26(32)34-27(3,4)5)14-20-9-11-23(12-10-20)33-18-22-8-6-7-21(13-22)15-28/h6-13,19,24-25,29,31H,14,16-18H2,1-5H3,(H,30,32)
InChIKeyGEYQIRHMNHNTOG-UHFFFAOYSA-N
XLogP4.18
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
3-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]propanoic acid
CID 5327442
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859
3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile
CID 142033881
tert-butyl N-[(2S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-[4-(2-pyridin-3-yloxyethoxy)phenyl]butan-2-yl]carbamate
CID 57213628
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate
CID 68958578
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate (CID 20774405) is tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate is CC(C)CNCC(O)C(Cc1ccc(OCc2cccc(C#N)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate?
The InChIKey is GEYQIRHMNHNTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-19(2)16-29-17-25(31)24(30-26(32)34-27(3,4)5)14-20-9-11-23(12-10-20)33-18-22-8-6-7-21(13-22)15-28/h6-13,19,24-25,29,31H,14,16-18H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate?
tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate is sourced from PubChem (CID 20774405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).