2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid

C15H20N2O4S — CID 119171954

IUPAC2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N(C)CC(=O)O
InChIInChI=1S/C15H20N2O4S/c1-17(10-13(18)19)15(21)12(8-9-22-2)16-14(20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyDKHZVGGNOWEDPH-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.08
Rot. Bonds8

About 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid

2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid (PubChem CID 119171954) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
PubChem CID119171954
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N(C)CC(=O)O
InChIInChI=1S/C15H20N2O4S/c1-17(10-13(18)19)15(21)12(8-9-22-2)16-14(20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyDKHZVGGNOWEDPH-UHFFFAOYSA-N
XLogP1.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[(2R)-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 25337091
N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 86963984
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 95972038
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 4203390
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid (CID 119171954) is 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid is CSCCC(NC(=O)c1ccccc1)C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid?
The InChIKey is DKHZVGGNOWEDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-17(10-13(18)19)15(21)12(8-9-22-2)16-14(20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid?
2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid has a molecular weight of 324.40 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid is sourced from PubChem (CID 119171954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).