methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate

C15H22N2O3S — CID 22862374

IUPACmethyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCNCc1cccc(C(=O)N[C@@H](CCSC)C(=O)OC)c1
InChIInChI=1S/C15H22N2O3S/c1-16-10-11-5-4-6-12(9-11)14(18)17-13(7-8-21-3)15(19)20-2/h4-6,9,13,16H,7-8,10H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyYFQUHQSSPYDXSN-ZDUSSCGKSA-N
MW310.42 g/mol
LogP1.43
Rot. Bonds8

About methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 22862374) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID22862374
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCNCc1cccc(C(=O)N[C@@H](CCSC)C(=O)OC)c1
InChIInChI=1S/C15H22N2O3S/c1-16-10-11-5-4-6-12(9-11)14(18)17-13(7-8-21-3)15(19)20-2/h4-6,9,13,16H,7-8,10H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyYFQUHQSSPYDXSN-ZDUSSCGKSA-N
XLogP1.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
CID 22862375
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate
CID 71949726
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate
CID 124661572
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
methyl (2S)-2-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 25340152
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 22862374) is methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate is CNCc1cccc(C(=O)N[C@@H](CCSC)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YFQUHQSSPYDXSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-16-10-11-5-4-6-12(9-11)14(18)17-13(7-8-21-3)15(19)20-2/h4-6,9,13,16H,7-8,10H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 310.42 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22862374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).