(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid

C11H13NO4S — CID 129141679

IUPAC(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid
SMILESC=N[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-12-10(11(13)14)7-8-4-3-5-9(6-8)17(2,15)16/h3-6,10H,1,7H2,2H3,(H,13,14)/t10-/m0/s1
InChIKeyOLOLJLFCXFACTF-JTQLQIEISA-N
MW255.29 g/mol
LogP0.79
Rot. Bonds5

About (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 129141679) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID129141679
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid
SMILESC=N[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-12-10(11(13)14)7-8-4-3-5-9(6-8)17(2,15)16/h3-6,10H,1,7H2,2H3,(H,13,14)/t10-/m0/s1
InChIKeyOLOLJLFCXFACTF-JTQLQIEISA-N
XLogP0.79
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 155323105
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
2-(3-methylsulfonylphenyl)ethanol
CID 68870168
1-(2-methylpent-3-ynyl)-3-methylsulfonylbenzene
CID 83926478
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
CID 83926423
1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine
CID 123390478
(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
CID 70069669
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid (CID 129141679) is (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid is C=N[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is OLOLJLFCXFACTF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12-10(11(13)14)7-8-4-3-5-9(6-8)17(2,15)16/h3-6,10H,1,7H2,2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 129141679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).