methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate

C15H23ClN2O2S — CID 64703569

IUPACmethyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1ncccc1Cl)NC(C)C
InChIInChI=1S/C15H23ClN2O2S/c1-10(2)18-15(4,14(19)20-5)9-11(3)21-13-12(16)7-6-8-17-13/h6-8,10-11,18H,9H2,1-5H3
InChIKeyHBLIQAPVKWEVBR-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.54
Rot. Bonds7

About methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate

methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 64703569) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID64703569
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Namemethyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1ncccc1Cl)NC(C)C
InChIInChI=1S/C15H23ClN2O2S/c1-10(2)18-15(4,14(19)20-5)9-11(3)21-13-12(16)7-6-8-17-13/h6-8,10-11,18H,9H2,1-5H3
InChIKeyHBLIQAPVKWEVBR-UHFFFAOYSA-N
XLogP3.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703168
2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 64704573
methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 107781939
methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 64711192
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64704927
4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol
CID 64821326
methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
CID 64703307
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
2-methyl-2-(propan-2-ylamino)-4-pyridin-2-ylsulfanylpentanamide
CID 64709128
ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate
CID 62046154
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
CID 103289639
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64705170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate (CID 64703569) is methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate is COC(=O)C(C)(CC(C)Sc1ncccc1Cl)NC(C)C.
What is the InChIKey of methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is HBLIQAPVKWEVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-10(2)18-15(4,14(19)20-5)9-11(3)21-13-12(16)7-6-8-17-13/h6-8,10-11,18H,9H2,1-5H3.
What are the key properties of methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate?
methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 330.88 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 64703569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).