tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate

C30H42N4O7 — CID 161149960

IUPACtert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(C#N)cc1.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H22N2O4.C15H20N2O3/c1-15(2,3)21-14(20)17-12(9-18)8-10-4-6-11(7-5-10)13(16)19;1-15(2,3)20-14(19)17-13(10-18)8-11-4-6-12(9-16)7-5-11/h4-7,12,18H,8-9H2,1-3H3,(H2,16,19)(H,17,20);4-7,13,18H,8,10H2,1-3H3,(H,17,19)/t12-;13-/m00/s1
InChIKeyUONUVBZLEIQCDN-YDCMEUSMSA-N
MW570.69 g/mol
LogP3.20
Rot. Bonds9

About tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 161149960) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
PubChem CID161149960
Molecular FormulaC30H42N4O7
Molecular Weight570.69 g/mol
Exact Mass570.31
IUPAC Nametert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(C#N)cc1.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H22N2O4.C15H20N2O3/c1-15(2,3)21-14(20)17-12(9-18)8-10-4-6-11(7-5-10)13(16)19;1-15(2,3)20-14(19)17-13(10-18)8-11-4-6-12(9-16)7-5-11/h4-7,12,18H,8-9H2,1-3H3,(H2,16,19)(H,17,20);4-7,13,18H,8,10H2,1-3H3,(H,17,19)/t12-;13-/m00/s1
InChIKeyUONUVBZLEIQCDN-YDCMEUSMSA-N
XLogP3.20
TPSA184.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate with MolForge

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Related Compounds

ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 129196909
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
CID 129196903
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate (CID 161149960) is tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(C#N)cc1.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(C(N)=O)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is UONUVBZLEIQCDN-YDCMEUSMSA-N. The full InChI is InChI=1S/C15H22N2O4.C15H20N2O3/c1-15(2,3)21-14(20)17-12(9-18)8-10-4-6-11(7-5-10)13(16)19;1-15(2,3)20-14(19)17-13(10-18)8-11-4-6-12(9-16)7-5-11/h4-7,12,18H,8-9H2,1-3H3,(H2,16,19)(H,17,20);4-7,13,18H,8,10H2,1-3H3,(H,17,19)/t12-;13-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 570.69 g/mol, XLogP of 3.20, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 161149960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).