[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

C18H18N2O3S — CID 41187115

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1cccnc1Sc1ccccc1)C(=O)NC1CC1
InChIInChI=1S/C18H18N2O3S/c1-12(16(21)20-13-9-10-13)23-18(22)15-8-5-11-19-17(15)24-14-6-3-2-4-7-14/h2-8,11-13H,9-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyDLKAHYLZSXJZCO-LBPRGKRZSA-N
MW342.42 g/mol
LogP3.06
Rot. Bonds6

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 41187115) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID41187115
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1cccnc1Sc1ccccc1)C(=O)NC1CC1
InChIInChI=1S/C18H18N2O3S/c1-12(16(21)20-13-9-10-13)23-18(22)15-8-5-11-19-17(15)24-14-6-3-2-4-7-14/h2-8,11-13H,9-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyDLKAHYLZSXJZCO-LBPRGKRZSA-N
XLogP3.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765308
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 5236107
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42981725
[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 26439901
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55487884
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55422318
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 47003953
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741093
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741098
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 47004055
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773911
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 46622820

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate (CID 41187115) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate is C[C@H](OC(=O)c1cccnc1Sc1ccccc1)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is DLKAHYLZSXJZCO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12(16(21)20-13-9-10-13)23-18(22)15-8-5-11-19-17(15)24-14-6-3-2-4-7-14/h2-8,11-13H,9-10H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 41187115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).