methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20BrNO4S2 — CID 134258000

IUPACmethyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSSc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO4S2/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-23-11-7-5-10(16)6-8-11/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyUJGRXDBNQDRIAV-LBPRGKRZSA-N
MW422.37 g/mol
LogP4.26
Rot. Bonds6

About methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134258000) has the molecular formula C15H20BrNO4S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134258000
Molecular FormulaC15H20BrNO4S2
Molecular Weight422.37 g/mol
Exact Mass421.00
IUPAC Namemethyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSSc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO4S2/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-23-11-7-5-10(16)6-8-11/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyUJGRXDBNQDRIAV-LBPRGKRZSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134258000) is methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSSc1ccc(Br)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UJGRXDBNQDRIAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrNO4S2/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-23-11-7-5-10(16)6-8-11/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 422.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134258000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).