methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate

C19H20ClNO3S — CID 55817074

IUPACmethyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c1-14(25-17-10-8-16(20)9-11-17)19(23)21(13-18(22)24-2)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyAJRKPOYTEUXKJD-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.02
Rot. Bonds7

About methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate

methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate (PubChem CID 55817074) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate
PubChem CID55817074
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Namemethyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c1-14(25-17-10-8-16(20)9-11-17)19(23)21(13-18(22)24-2)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyAJRKPOYTEUXKJD-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-2-(4-methylphenyl)sulfanylpropanamide
CID 3933523
methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate
CID 55802568
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
(2S)-N,N-dibenzyl-2-(4-chlorophenyl)sulfanylbutanamide
CID 92682333
methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879
methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate
CID 55991956
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate (CID 55817074) is methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)C(C)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate?
The InChIKey is AJRKPOYTEUXKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-14(25-17-10-8-16(20)9-11-17)19(23)21(13-18(22)24-2)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate?
methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate has a molecular weight of 377.89 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 55817074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).