methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate

C14H20N2O3S2 — CID 4662925

IUPACmethyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCCSc1ncccc1C(=O)NC(CCSC)C(=O)OC
InChIInChI=1S/C14H20N2O3S2/c1-4-21-13-10(6-5-8-15-13)12(17)16-11(7-9-20-3)14(18)19-2/h5-6,8,11H,4,7,9H2,1-3H3,(H,16,17)
InChIKeyXDXPMSKLJTXFIO-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.22
Rot. Bonds8

About methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate

methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 4662925) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID4662925
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Namemethyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCCSc1ncccc1C(=O)NC(CCSC)C(=O)OC
InChIInChI=1S/C14H20N2O3S2/c1-4-21-13-10(6-5-8-15-13)12(17)16-11(7-9-20-3)14(18)19-2/h5-6,8,11H,4,7,9H2,1-3H3,(H,16,17)
InChIKeyXDXPMSKLJTXFIO-UHFFFAOYSA-N
XLogP2.22
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate
CID 147479342
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
methyl 2-[(2-chloropyridine-3-carbonyl)amino]pentanoate
CID 102561066
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55494786
2-tert-butylsulfanyl-N-propan-2-ylpyridine-3-carboxamide
CID 171108763
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 3-hydroxy-2-[(2-methoxypyridine-3-carbonyl)amino]propanoate
CID 43423436
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 66112894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate (CID 4662925) is methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate is CCSc1ncccc1C(=O)NC(CCSC)C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XDXPMSKLJTXFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-4-21-13-10(6-5-8-15-13)12(17)16-11(7-9-20-3)14(18)19-2/h5-6,8,11H,4,7,9H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 328.46 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4662925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).