methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate

C18H19NO3S — CID 126115619

IUPACmethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-12-8-10-14(11-9-12)23-13(2)17(20)19-16-7-5-4-6-15(16)18(21)22-3/h4-11,13H,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyBCEQHSJXQLPOQN-ZDUSSCGKSA-N
MW329.42 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate

methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate (PubChem CID 126115619) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
PubChem CID126115619
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-12-8-10-14(11-9-12)23-13(2)17(20)19-16-7-5-4-6-15(16)18(21)22-3/h4-11,13H,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyBCEQHSJXQLPOQN-ZDUSSCGKSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115639
N-cyclopropyl-2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzamide
CID 29353062
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
N-(2-tert-butylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2976562
2-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 27055625
8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786498
(2R)-N-(2-ethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 42583664
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate
CID 99952176
methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687593
2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzamide
CID 1257684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate (CID 126115619) is methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The InChIKey is BCEQHSJXQLPOQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-8-10-14(11-9-12)23-13(2)17(20)19-16-7-5-4-6-15(16)18(21)22-3/h4-11,13H,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate has a molecular weight of 329.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate is sourced from PubChem (CID 126115619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).