tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C23H28Cl2N2O4 — CID 142633763

IUPACtert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOC(CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O4/c1-23(2,3)31-22(29)27-19(12-15-8-6-5-7-9-15)21(28)26-14-20(30-4)16-10-11-17(24)18(25)13-16/h5-11,13,19-20H,12,14H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyREEZXIQKAMTICB-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.93
Rot. Bonds8

About tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 142633763) has the molecular formula C23H28Cl2N2O4 and a molecular weight of 467.39 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID142633763
Molecular FormulaC23H28Cl2N2O4
Molecular Weight467.39 g/mol
Exact Mass466.14
IUPAC Nametert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOC(CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O4/c1-23(2,3)31-22(29)27-19(12-15-8-6-5-7-9-15)21(28)26-14-20(30-4)16-10-11-17(24)18(25)13-16/h5-11,13,19-20H,12,14H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyREEZXIQKAMTICB-UHFFFAOYSA-N
XLogP4.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 142633763) is tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is COC(CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is REEZXIQKAMTICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4/c1-23(2,3)31-22(29)27-19(12-15-8-6-5-7-9-15)21(28)26-14-20(30-4)16-10-11-17(24)18(25)13-16/h5-11,13,19-20H,12,14H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 467.39 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(3,4-dichlorophenyl)-2-methoxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 142633763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).