[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate

C21H25F3N2O4S — CID 163740476

IUPAC[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate
SMILESCOC1=CCNC(C(=S)N[C@@H](C)C(=O)O[C@@H](C)C(C)c2ccccc2C(F)(F)F)=C1O
InChIInChI=1S/C21H25F3N2O4S/c1-11(14-7-5-6-8-15(14)21(22,23)24)13(3)30-20(28)12(2)26-19(31)17-18(27)16(29-4)9-10-25-17/h5-9,11-13,25,27H,10H2,1-4H3,(H,26,31)/t11?,12-,13-/m0/s1
InChIKeyLHGZZCRBGLSWDL-SPOOISQMSA-N
MW458.50 g/mol
LogP3.95
Rot. Bonds7

About [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate

[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate (PubChem CID 163740476) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate
PubChem CID163740476
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate
SMILESCOC1=CCNC(C(=S)N[C@@H](C)C(=O)O[C@@H](C)C(C)c2ccccc2C(F)(F)F)=C1O
InChIInChI=1S/C21H25F3N2O4S/c1-11(14-7-5-6-8-15(14)21(22,23)24)13(3)30-20(28)12(2)26-19(31)17-18(27)16(29-4)9-10-25-17/h5-9,11-13,25,27H,10H2,1-4H3,(H,26,31)/t11?,12-,13-/m0/s1
InChIKeyLHGZZCRBGLSWDL-SPOOISQMSA-N
XLogP3.95
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
CID 139473117
[4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 139466102
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160903425
[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139473068
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 43452194
[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate
CID 139472799
[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
CID 139472961
methyl (2R)-2-(cyclobutanecarbonylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 95140162
(2S,4S)-2-methyl-N-[3-[2-(trifluoromethyl)phenyl]butan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 120640865
1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea
CID 129424758
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate?
The IUPAC name of [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate (CID 163740476) is [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate.
What is the SMILES notation for [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate?
The canonical SMILES for [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate is COC1=CCNC(C(=S)N[C@@H](C)C(=O)O[C@@H](C)C(C)c2ccccc2C(F)(F)F)=C1O.
What is the InChIKey of [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate?
The InChIKey is LHGZZCRBGLSWDL-SPOOISQMSA-N. The full InChI is InChI=1S/C21H25F3N2O4S/c1-11(14-7-5-6-8-15(14)21(22,23)24)13(3)30-20(28)12(2)26-19(31)17-18(27)16(29-4)9-10-25-17/h5-9,11-13,25,27H,10H2,1-4H3,(H,26,31)/t11?,12-,13-/m0/s1.
What are the key properties of [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate?
[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate has a molecular weight of 458.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(5-hydroxy-4-methoxy-1,2-dihydropyridine-6-carbothioyl)amino]propanoate is sourced from PubChem (CID 163740476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).