(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid

C13H15NO4S — CID 67588339

IUPAC(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid
SMILESCC#Cc1ccc(S(=O)(=O)N(C)[C@H](C)C(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-4-5-11-6-8-12(9-7-11)19(17,18)14(3)10(2)13(15)16/h6-10H,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyYIUAZPPKYZVJQH-SNVBAGLBSA-N
MW281.33 g/mol
LogP1.15
Rot. Bonds4

About (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid

(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid (PubChem CID 67588339) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid
PubChem CID67588339
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid
SMILESCC#Cc1ccc(S(=O)(=O)N(C)[C@H](C)C(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-4-5-11-6-8-12(9-7-11)19(17,18)14(3)10(2)13(15)16/h6-10H,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyYIUAZPPKYZVJQH-SNVBAGLBSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 67588444
2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
CID 62626598
2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
CID 62627691
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid
CID 62626247
2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
CID 135241801
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62335906
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid
CID 166431440
3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid
CID 119170436

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid (CID 67588339) is (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid is CC#Cc1ccc(S(=O)(=O)N(C)[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid?
The InChIKey is YIUAZPPKYZVJQH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-4-5-11-6-8-12(9-7-11)19(17,18)14(3)10(2)13(15)16/h6-10H,1-3H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid?
(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 67588339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).