tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate

C24H32N2O5S — CID 54207675

IUPACtert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CNC(=O)[C@H](CSCc2ccc(OC)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32N2O5S/c1-24(2,3)31-23(28)26-21(16-32-15-18-8-12-20(30-5)13-9-18)22(27)25-14-17-6-10-19(29-4)11-7-17/h6-13,21H,14-16H2,1-5H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyPTRLSZVOCXRMDH-NRFANRHFSA-N
MW460.60 g/mol
LogP4.15
Rot. Bonds10

About tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 54207675) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
PubChem CID54207675
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Nametert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CNC(=O)[C@H](CSCc2ccc(OC)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32N2O5S/c1-24(2,3)31-23(28)26-21(16-32-15-18-8-12-20(30-5)13-9-18)22(27)25-14-17-6-10-19(29-4)11-7-17/h6-13,21H,14-16H2,1-5H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyPTRLSZVOCXRMDH-NRFANRHFSA-N
XLogP4.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
CID 143825680
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 22809500
methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
CID 167356782
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate (CID 54207675) is tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate is COc1ccc(CNC(=O)[C@H](CSCc2ccc(OC)cc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is PTRLSZVOCXRMDH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-24(2,3)31-23(28)26-21(16-32-15-18-8-12-20(30-5)13-9-18)22(27)25-14-17-6-10-19(29-4)11-7-17/h6-13,21H,14-16H2,1-5H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 460.60 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54207675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).