methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate

C20H21ClN2O4S — CID 7965942

IUPACmethyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-27-20(26)13-7-9-14(10-8-13)22-19(25)17(11-12-28-2)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyJALBJGMLXRSZPJ-KRWDZBQOSA-N
MW420.92 g/mol
LogP3.62
Rot. Bonds8

About methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate

methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate (PubChem CID 7965942) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
PubChem CID7965942
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Namemethyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-27-20(26)13-7-9-14(10-8-13)22-19(25)17(11-12-28-2)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyJALBJGMLXRSZPJ-KRWDZBQOSA-N
XLogP3.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate with MolForge

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Related Compounds

N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55387910
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
methyl 4-[[5-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 98404055
methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 98404054
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55971072
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate (CID 7965942) is methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate?
The InChIKey is JALBJGMLXRSZPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-27-20(26)13-7-9-14(10-8-13)22-19(25)17(11-12-28-2)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate has a molecular weight of 420.92 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate is sourced from PubChem (CID 7965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).