tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H46F2N4O9 — CID 159813720

IUPACtert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCNC(=O)c1ccc(C[C@@H](CO)NC(=O)OC(C)(C)C)cc1F.CNC(=O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1F
InChIInChI=1S/C17H23FN2O5.C16H23FN2O4/c1-17(2,3)25-16(23)20-13(15(22)24-5)9-10-6-7-11(12(18)8-10)14(21)19-4;1-16(2,3)23-15(22)19-11(9-20)7-10-5-6-12(13(17)8-10)14(21)18-4/h6-8,13H,9H2,1-5H3,(H,19,21)(H,20,23);5-6,8,11,20H,7,9H2,1-4H3,(H,18,21)(H,19,22)/t13-;11-/m00/s1
InChIKeyNLIVIITUNRIYIC-DMGMNCNXSA-N
MW680.75 g/mol
LogP3.41
Rot. Bonds10

About tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 159813720) has the molecular formula C33H46F2N4O9 and a molecular weight of 680.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID159813720
Molecular FormulaC33H46F2N4O9
Molecular Weight680.75 g/mol
Exact Mass680.32
IUPAC Nametert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCNC(=O)c1ccc(C[C@@H](CO)NC(=O)OC(C)(C)C)cc1F.CNC(=O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1F
InChIInChI=1S/C17H23FN2O5.C16H23FN2O4/c1-17(2,3)25-16(23)20-13(15(22)24-5)9-10-6-7-11(12(18)8-10)14(21)19-4;1-16(2,3)23-15(22)19-11(9-20)7-10-5-6-12(13(17)8-10)14(21)18-4/h6-8,13H,9H2,1-5H3,(H,19,21)(H,20,23);5-6,8,11,20H,7,9H2,1-4H3,(H,18,21)(H,19,22)/t13-;11-/m00/s1
InChIKeyNLIVIITUNRIYIC-DMGMNCNXSA-N
XLogP3.41
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.75
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158637977
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 68824737
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene
CID 159713397
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 159813720) is tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CNC(=O)c1ccc(C[C@@H](CO)NC(=O)OC(C)(C)C)cc1F.CNC(=O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1F.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NLIVIITUNRIYIC-DMGMNCNXSA-N. The full InChI is InChI=1S/C17H23FN2O5.C16H23FN2O4/c1-17(2,3)25-16(23)20-13(15(22)24-5)9-10-6-7-11(12(18)8-10)14(21)19-4;1-16(2,3)23-15(22)19-11(9-20)7-10-5-6-12(13(17)8-10)14(21)18-4/h6-8,13H,9H2,1-5H3,(H,19,21)(H,20,23);5-6,8,11,20H,7,9H2,1-4H3,(H,18,21)(H,19,22)/t13-;11-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 680.75 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 159813720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).