methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate

C12H17N3O3S — CID 43299937

IUPACmethyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1ccncc1N
InChIInChI=1S/C12H17N3O3S/c1-18-12(17)3-2-5-15-11(16)8-19-10-4-6-14-7-9(10)13/h4,6-7H,2-3,5,8,13H2,1H3,(H,15,16)
InChIKeyDEXSVYRZAVMCBJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.83
Rot. Bonds7

About methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate

methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate (PubChem CID 43299937) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
PubChem CID43299937
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Namemethyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1ccncc1N
InChIInChI=1S/C12H17N3O3S/c1-18-12(17)3-2-5-15-11(16)8-19-10-4-6-14-7-9(10)13/h4,6-7H,2-3,5,8,13H2,1H3,(H,15,16)
InChIKeyDEXSVYRZAVMCBJ-UHFFFAOYSA-N
XLogP0.83
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 43299918
2-[(3-amino-4-pyridinyl)sulfanyl]-N-propylacetamide
CID 43300145
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 43299915
methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate
CID 43404633
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 43299696
methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 115460918
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 43299864
ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
CID 43303930
2-[(3-amino-4-pyridinyl)sulfanyl]-N-cycloheptylacetamide
CID 43299948
methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate
CID 43250665
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 43299634
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 43299826

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate (CID 43299937) is methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSc1ccncc1N.
What is the InChIKey of methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is DEXSVYRZAVMCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-18-12(17)3-2-5-15-11(16)8-19-10-4-6-14-7-9(10)13/h4,6-7H,2-3,5,8,13H2,1H3,(H,15,16).
What are the key properties of methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 283.35 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 43299937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).