methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C15H20Cl2N2O4S — CID 4598855

IUPACmethyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCSc1cc(Cl)nc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20Cl2N2O4S/c1-15(2,3)23-14(21)18-10(13(20)22-4)5-6-24-9-7-11(16)19-12(17)8-9/h7-8,10H,5-6H2,1-4H3,(H,18,21)
InChIKeyGLRGYTBVQQBOPI-UHFFFAOYSA-N
MW395.31 g/mol
LogP3.94
Rot. Bonds6

About methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 4598855) has the molecular formula C15H20Cl2N2O4S and a molecular weight of 395.31 g/mol. Its IUPAC name is methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID4598855
Molecular FormulaC15H20Cl2N2O4S
Molecular Weight395.31 g/mol
Exact Mass394.05
IUPAC Namemethyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCSc1cc(Cl)nc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20Cl2N2O4S/c1-15(2,3)23-14(21)18-10(13(20)22-4)5-6-24-9-7-11(16)19-12(17)8-9/h7-8,10H,5-6H2,1-4H3,(H,18,21)
InChIKeyGLRGYTBVQQBOPI-UHFFFAOYSA-N
XLogP3.94
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-4-(2-cyanoethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170770663
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68822085
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134258000

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 4598855) is methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCSc1cc(Cl)nc(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GLRGYTBVQQBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O4S/c1-15(2,3)23-14(21)18-10(13(20)22-4)5-6-24-9-7-11(16)19-12(17)8-9/h7-8,10H,5-6H2,1-4H3,(H,18,21).
What are the key properties of methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 395.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 4598855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).