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

C15H20BrNO4S — CID 132522481

IUPACmethyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-11-7-5-10(16)6-8-11/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyOFTKCXWBXJLWHT-LBPRGKRZSA-N
MW390.30 g/mol
LogP3.61
Rot. Bonds5

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

methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 132522481) has the molecular formula C15H20BrNO4S and a molecular weight of 390.30 g/mol. Its IUPAC name is methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID132522481
Molecular FormulaC15H20BrNO4S
Molecular Weight390.30 g/mol
Exact Mass389.03
IUPAC Namemethyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-11-7-5-10(16)6-8-11/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyOFTKCXWBXJLWHT-LBPRGKRZSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134258000
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 146165372
methyl (2R)-3-[(3-bromophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68818108
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888
methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102105722
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 132522481) is methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSc1ccc(Br)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OFTKCXWBXJLWHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrNO4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-11-7-5-10(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)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 390.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 132522481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).