[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

C23H30N2O5S — CID 137295951

IUPAC[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
SMILESCOc1ccnc(C(=S)N[C@@H](C)C(=O)OC(C(C)C)[C@H](C)Oc2ccc(C)cc2)c1O
InChIInChI=1S/C23H30N2O5S/c1-13(2)21(16(5)29-17-9-7-14(3)8-10-17)30-23(27)15(4)25-22(31)19-20(26)18(28-6)11-12-24-19/h7-13,15-16,21,26H,1-6H3,(H,25,31)/t15-,16-,21?/m0/s1
InChIKeyORSWHIUKKZHXAS-MBFMUOJQSA-N
MW446.57 g/mol
LogP3.79
Rot. Bonds9

About [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (PubChem CID 137295951) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

Molecular Properties

Compound Name[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
PubChem CID137295951
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
SMILESCOc1ccnc(C(=S)N[C@@H](C)C(=O)OC(C(C)C)[C@H](C)Oc2ccc(C)cc2)c1O
InChIInChI=1S/C23H30N2O5S/c1-13(2)21(16(5)29-17-9-7-14(3)8-10-17)30-23(27)15(4)25-22(31)19-20(26)18(28-6)11-12-24-19/h7-13,15-16,21,26H,1-6H3,(H,25,31)/t15-,16-,21?/m0/s1
InChIKeyORSWHIUKKZHXAS-MBFMUOJQSA-N
XLogP3.79
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate
CID 137444842
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535
[(2S,3R)-2-(4-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462411
2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
CID 142299007
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462567
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]amino]propanoate
CID 135200819
[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
CID 159935266
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473102
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?
The IUPAC name of [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (CID 137295951) is [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.
What is the SMILES notation for [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?
The canonical SMILES for [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is COc1ccnc(C(=S)N[C@@H](C)C(=O)OC(C(C)C)[C@H](C)Oc2ccc(C)cc2)c1O.
What is the InChIKey of [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?
The InChIKey is ORSWHIUKKZHXAS-MBFMUOJQSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-13(2)21(16(5)29-17-9-7-14(3)8-10-17)30-23(27)15(4)25-22(31)19-20(26)18(28-6)11-12-24-19/h7-13,15-16,21,26H,1-6H3,(H,25,31)/t15-,16-,21?/m0/s1.
What are the key properties of [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?
[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate has a molecular weight of 446.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is sourced from PubChem (CID 137295951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).