tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H35NO4S3 — CID 155043341

IUPACtert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(CSSc1ccccc1CSCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO4S3/c1-25(2,3)30-23(28)21(27-24(29)31-26(4,5)6)18-33-34-22-15-11-10-14-20(22)17-32-16-19-12-8-7-9-13-19/h7-15,21H,16-18H2,1-6H3,(H,27,29)
InChIKeyLJUIVEFYZFQYLS-UHFFFAOYSA-N
MW521.77 g/mol
LogP7.10
Rot. Bonds10

About tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 155043341) has the molecular formula C26H35NO4S3 and a molecular weight of 521.77 g/mol. Its IUPAC name is tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID155043341
Molecular FormulaC26H35NO4S3
Molecular Weight521.77 g/mol
Exact Mass521.17
IUPAC Nametert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(CSSc1ccccc1CSCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO4S3/c1-25(2,3)30-23(28)21(27-24(29)31-26(4,5)6)18-33-34-22-15-11-10-14-20(22)17-32-16-19-12-8-7-9-13-19/h7-15,21H,16-18H2,1-6H3,(H,27,29)
InChIKeyLJUIVEFYZFQYLS-UHFFFAOYSA-N
XLogP7.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
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-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
3-iodoprop-2-ynyl (2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22848092
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium
CID 143389507
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate
CID 10365040
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 155043341) is tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(CSSc1ccccc1CSCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LJUIVEFYZFQYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S3/c1-25(2,3)30-23(28)21(27-24(29)31-26(4,5)6)18-33-34-22-15-11-10-14-20(22)17-32-16-19-12-8-7-9-13-19/h7-15,21H,16-18H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 521.77 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 155043341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).