methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate

C16H17N3O3S — CID 42345515

IUPACmethyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](C)Sc2cc(C)ncn2)c1
InChIInChI=1S/C16H17N3O3S/c1-10-7-14(18-9-17-10)23-11(2)15(20)19-13-6-4-5-12(8-13)16(21)22-3/h4-9,11H,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyOREMZOSWBCKJJG-LLVKDONJSA-N
MW331.40 g/mol
LogP2.69
Rot. Bonds5

About methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate

methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate (PubChem CID 42345515) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate
PubChem CID42345515
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](C)Sc2cc(C)ncn2)c1
InChIInChI=1S/C16H17N3O3S/c1-10-7-14(18-9-17-10)23-11(2)15(20)19-13-6-4-5-12(8-13)16(21)22-3/h4-9,11H,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyOREMZOSWBCKJJG-LLVKDONJSA-N
XLogP2.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(6-methylpyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 1408751
(2R)-N-(4-hydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylpropanamide
CID 42345492
methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46305104
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate
CID 110377344
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
(2S)-N-(2-ethoxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylpropanamide
CID 1408761
(2R)-N-(5-chloro-2-methylphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylpropanamide
CID 42353215
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23886103
(2R)-2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 27241479

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate (CID 42345515) is methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@@H](C)Sc2cc(C)ncn2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate?
The InChIKey is OREMZOSWBCKJJG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-7-14(18-9-17-10)23-11(2)15(20)19-13-6-4-5-12(8-13)16(21)22-3/h4-9,11H,1-3H3,(H,19,20)/t11-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate?
methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate has a molecular weight of 331.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate is sourced from PubChem (CID 42345515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).