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

C19H21NO3S — CID 126115639

IUPACethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1
InChIInChI=1S/C19H21NO3S/c1-4-23-19(22)16-7-5-6-8-17(16)20-18(21)14(3)24-15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyBOCFXRYVLPRCMU-AWEZNQCLSA-N
MW343.45 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate (PubChem CID 126115639) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
PubChem CID126115639
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Nameethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1
InChIInChI=1S/C19H21NO3S/c1-4-23-19(22)16-7-5-6-8-17(16)20-18(21)14(3)24-15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyBOCFXRYVLPRCMU-AWEZNQCLSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619
(2R)-N-(2-ethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 42583664
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
2-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 27055625
ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 94012037
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]benzoate
CID 79012215
N-cyclopropyl-2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzamide
CID 29353062
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
CID 61273586
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
N-(2-tert-butylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2976562
2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzamide
CID 1257684
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate (CID 126115639) is ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The InChIKey is BOCFXRYVLPRCMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-4-23-19(22)16-7-5-6-8-17(16)20-18(21)14(3)24-15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate has a molecular weight of 343.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate is sourced from PubChem (CID 126115639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).