methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate

C18H18ClNO3S — CID 51432434

IUPACmethyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)SCc2ccccc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-12(24-11-13-6-4-3-5-7-13)17(21)20-16-10-14(18(22)23-2)8-9-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyAJTHGKHFDJYEPM-GFCCVEGCSA-N
MW363.87 g/mol
LogP4.39
Rot. Bonds6

About methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate

methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate (PubChem CID 51432434) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
PubChem CID51432434
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Namemethyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)SCc2ccccc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-12(24-11-13-6-4-3-5-7-13)17(21)20-16-10-14(18(22)23-2)8-9-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyAJTHGKHFDJYEPM-GFCCVEGCSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 40720432
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
CID 1041019
(2R)-2-benzylsulfanyl-N-(2-chloro-4-fluorophenyl)propanamide
CID 7377182
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
(2R)-2-benzylsulfanyl-N-(2-chloro-3-pyridinyl)propanamide
CID 9459475
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate (CID 51432434) is methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)SCc2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate?
The InChIKey is AJTHGKHFDJYEPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12(24-11-13-6-4-3-5-7-13)17(21)20-16-10-14(18(22)23-2)8-9-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate?
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate has a molecular weight of 363.87 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 51432434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).