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

C19H21NO3S — CID 1121995

IUPACmethyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)SCc2ccccc2)c1
InChIInChI=1S/C19H21NO3S/c1-13-9-10-16(19(22)23-3)11-17(13)20-18(21)14(2)24-12-15-7-5-4-6-8-15/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyNLSRBLJZGTYLJE-CQSZACIVSA-N
MW343.45 g/mol
LogP4.04
Rot. Bonds6

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

methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate (PubChem CID 1121995) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
PubChem CID1121995
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namemethyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)SCc2ccccc2)c1
InChIInChI=1S/C19H21NO3S/c1-13-9-10-16(19(22)23-3)11-17(13)20-18(21)14(2)24-12-15-7-5-4-6-8-15/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyNLSRBLJZGTYLJE-CQSZACIVSA-N
XLogP4.04
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 ≤ 54.04
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-chlorobenzoate
CID 51432434
N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
CID 43187440
2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23858683
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate
CID 7920421
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
2-[[(2S)-2-benzylsulfanylpropanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 2211958

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate (CID 1121995) is methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)[C@@H](C)SCc2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate?
The InChIKey is NLSRBLJZGTYLJE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-9-10-16(19(22)23-3)11-17(13)20-18(21)14(2)24-12-15-7-5-4-6-8-15/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate?
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate has a molecular weight of 343.45 g/mol, XLogP of 4.04, 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-methylbenzoate is sourced from PubChem (CID 1121995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).