methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate

C10H13ClN2O2S — CID 79255709

IUPACmethyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1cc(Cl)ccn1
InChIInChI=1S/C10H13ClN2O2S/c1-15-10(14)9(12)6-16-5-8-4-7(11)2-3-13-8/h2-4,9H,5-6,12H2,1H3
InChIKeyOTUWYVIRORMRIA-UHFFFAOYSA-N
MW260.75 g/mol
LogP1.47
Rot. Bonds5

About methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate

methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate (PubChem CID 79255709) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
PubChem CID79255709
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Namemethyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1cc(Cl)ccn1
InChIInChI=1S/C10H13ClN2O2S/c1-15-10(14)9(12)6-16-5-8-4-7(11)2-3-13-8/h2-4,9H,5-6,12H2,1H3
InChIKeyOTUWYVIRORMRIA-UHFFFAOYSA-N
XLogP1.47
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
CID 79255349
methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
CID 79245815
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate
CID 82918472
methyl 2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]propanoate
CID 102616235
2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79255226
2-(tert-butylsulfanylmethyl)-4-chloropyridine
CID 79244586
methyl 2-amino-3-(2,5-dichlorophenoxy)propanoate
CID 116820903
methyl 2-amino-3-(3-chlorophenoxy)propanoate
CID 86263202
methyl (2S)-2-amino-3-(4-methyl-2-pyridinyl)propanoate
CID 155904663
4-chloro-2-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 79244696
methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate
CID 12007957

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate (CID 79255709) is methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate is COC(=O)C(N)CSCc1cc(Cl)ccn1.
What is the InChIKey of methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate?
The InChIKey is OTUWYVIRORMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-15-10(14)9(12)6-16-5-8-4-7(11)2-3-13-8/h2-4,9H,5-6,12H2,1H3.
What are the key properties of methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate?
methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate has a molecular weight of 260.75 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate is sourced from PubChem (CID 79255709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).