2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid

C13H15NO4S — CID 114280111

IUPAC2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H15NO4S/c1-3-8-14(10-13(15)16)9-11-4-6-12(7-5-11)19(2,17)18/h1,4-7H,8-10H2,2H3,(H,15,16)
InChIKeyYMXGBOOHDZDQEL-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.61
Rot. Bonds6

About 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid

2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 114280111) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID114280111
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H15NO4S/c1-3-8-14(10-13(15)16)9-11-4-6-12(7-5-11)19(2,17)18/h1,4-7H,8-10H2,2H3,(H,15,16)
InChIKeyYMXGBOOHDZDQEL-UHFFFAOYSA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284326
2-[(3,5-dichlorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283542
2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 105404684
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920
2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid
CID 104800472
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704
4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 82330697
2-[(4-fluoro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79282964

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid (CID 114280111) is 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is YMXGBOOHDZDQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-8-14(10-13(15)16)9-11-4-6-12(7-5-11)19(2,17)18/h1,4-7H,8-10H2,2H3,(H,15,16).
What are the key properties of 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 281.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 114280111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).