methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate

C11H15ClN2O2S — CID 79255349

IUPACmethyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCc1cc(Cl)ccn1
InChIInChI=1S/C11H15ClN2O2S/c1-16-11(15)10(13)3-5-17-7-9-6-8(12)2-4-14-9/h2,4,6,10H,3,5,7,13H2,1H3
InChIKeyUVMWMXYNONPZRL-UHFFFAOYSA-N
MW274.77 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate

methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate (PubChem CID 79255349) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
PubChem CID79255349
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Namemethyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCc1cc(Cl)ccn1
InChIInChI=1S/C11H15ClN2O2S/c1-16-11(15)10(13)3-5-17-7-9-6-8(12)2-4-14-9/h2,4,6,10H,3,5,7,13H2,1H3
InChIKeyUVMWMXYNONPZRL-UHFFFAOYSA-N
XLogP1.86
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
CID 79255709
methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
CID 79245815
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-2-methylpropan-1-amine
CID 79254897
methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63034284
methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 102856056
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671
2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79255226
ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
CID 114482426
3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
CID 79255088

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate (CID 79255349) is methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate is COC(=O)C(N)CCSCc1cc(Cl)ccn1.
What is the InChIKey of methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate?
The InChIKey is UVMWMXYNONPZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-16-11(15)10(13)3-5-17-7-9-6-8(12)2-4-14-9/h2,4,6,10H,3,5,7,13H2,1H3.
What are the key properties of methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate?
methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate has a molecular weight of 274.77 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate is sourced from PubChem (CID 79255349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).