3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H27NO5S3 — CID 175180171

IUPAC3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSSc1cccc(CS(=O)Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C22H27NO5S3/c1-22(2,3)28-21(26)23-19(20(24)25)13-29-30-18-11-7-10-17(12-18)15-31(27)14-16-8-5-4-6-9-16/h4-12,19H,13-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyQFLOBZCOYKJFTR-UHFFFAOYSA-N
MW481.66 g/mol
LogP4.85
Rot. Bonds10

About 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175180171) has the molecular formula C22H27NO5S3 and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID175180171
Molecular FormulaC22H27NO5S3
Molecular Weight481.66 g/mol
Exact Mass481.11
IUPAC Name3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSSc1cccc(CS(=O)Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C22H27NO5S3/c1-22(2,3)28-21(26)23-19(20(24)25)13-29-30-18-11-7-10-17(12-18)15-31(27)14-16-8-5-4-6-9-16/h4-12,19H,13-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyQFLOBZCOYKJFTR-UHFFFAOYSA-N
XLogP4.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
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
3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155043341
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175180171) is 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CSSc1cccc(CS(=O)Cc2ccccc2)c1)C(=O)O.
What is the InChIKey of 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QFLOBZCOYKJFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S3/c1-22(2,3)28-21(26)23-19(20(24)25)13-29-30-18-11-7-10-17(12-18)15-31(27)14-16-8-5-4-6-9-16/h4-12,19H,13-15H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 481.66 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(benzylsulfinylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175180171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).