3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid

C13H18N2O3S — CID 62820863

IUPAC3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)c1cccnc1SC)C(C)CC(=O)O
InChIInChI=1S/C13H18N2O3S/c1-4-15(9(2)8-11(16)17)13(18)10-6-5-7-14-12(10)19-3/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyYFTDWUDAOPYAQB-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.13
Rot. Bonds6

About 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid

3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid (PubChem CID 62820863) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
PubChem CID62820863
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)c1cccnc1SC)C(C)CC(=O)O
InChIInChI=1S/C13H18N2O3S/c1-4-15(9(2)8-11(16)17)13(18)10-6-5-7-14-12(10)19-3/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyYFTDWUDAOPYAQB-UHFFFAOYSA-N
XLogP2.13
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(2-hydroxybenzoyl)amino]butanoic acid
CID 62821545
3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
CID 62820337
3-(2-methylsulfanyl-3-pyridinyl)butanoic acid
CID 84781865
3-[ethyl-(2-hydroxy-3-methylbenzoyl)amino]butanoic acid
CID 62821574
3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid
CID 62827068
3-[ethyl(1H-indole-4-carbonyl)amino]butanoic acid
CID 62827427
N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 18712295
2-[cyclopentyl-(2-methylsulfanylpyridine-3-carbonyl)amino]acetic acid
CID 60825582
N-[(2R)-2-hydroxypropyl]-2-methylsulfanylpyridine-3-carboxamide
CID 83032320
N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 4795702
2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4877259
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid (CID 62820863) is 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid is CCN(C(=O)c1cccnc1SC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid?
The InChIKey is YFTDWUDAOPYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-15(9(2)8-11(16)17)13(18)10-6-5-7-14-12(10)19-3/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid?
3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 62820863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).