3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C12H16N2O6S — CID 3984727

IUPAC3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CNCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O6S/c1-8-2-4-9(5-3-8)21(19,20)14-10(12(17)18)6-13-7-11(15)16/h2-5,10,13-14H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPLKJHPHPDQHWRG-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.60
Rot. Bonds8

About 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 3984727) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID3984727
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CNCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O6S/c1-8-2-4-9(5-3-8)21(19,20)14-10(12(17)18)6-13-7-11(15)16/h2-5,10,13-14H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPLKJHPHPDQHWRG-UHFFFAOYSA-N
XLogP-0.60
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
2-(4-Methylbenzenesulfonamido)propanoic acid
CID 362747
N-[(1-{N-[(4-methylphenyl)sulfonyl]-L-valyl}piperidin-4-yl)carbonyl]-L-aspartic acid
CID 16400624
Tosyl valine
CID 2249310
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 11014189
({[2-(4-Sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 11099090
[2-({[2-(4-Sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethylamino]-acetic acid
CID 11728049
(R)-3-acetamido-2-(2,4,6-trimethylphenylsulfonamido)propanoic acid
CID 45272661
(2S)-2-amino-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 134153858
3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
CID 3708238
2-{[(4-Methylphenyl)sulfonyl]amino}butanoic acid
CID 3242104

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 3984727) is 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)NC(CNCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is PLKJHPHPDQHWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8-2-4-9(5-3-8)21(19,20)14-10(12(17)18)6-13-7-11(15)16/h2-5,10,13-14H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 3984727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).