(2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid

C13H19NO4S — CID 125118009

IUPAC(2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-4-12(13(15)16)14(2)9-10-5-7-11(8-6-10)19(3,17)18/h5-8,12H,4,9H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyFDHOVJRNKONXOH-LBPRGKRZSA-N
MW285.37 g/mol
LogP1.39
Rot. Bonds6

About (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid

(2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid (PubChem CID 125118009) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid
PubChem CID125118009
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-4-12(13(15)16)14(2)9-10-5-7-11(8-6-10)19(3,17)18/h5-8,12H,4,9H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyFDHOVJRNKONXOH-LBPRGKRZSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-acetamidophenyl)methyl-methylamino]butanoic acid
CID 65068255
N-methyl-3-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanamide
CID 50985142
2-[(3,5-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 65068399
4-[[methyl-[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]benzamide
CID 37303014
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid
CID 65068207
(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide
CID 9416389
N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 46551617
N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 115263223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid (CID 125118009) is (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid is CC[C@@H](C(=O)O)N(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid?
The InChIKey is FDHOVJRNKONXOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-12(13(15)16)14(2)9-10-5-7-11(8-6-10)19(3,17)18/h5-8,12H,4,9H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid?
(2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 125118009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).