(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid

C11H14N2O5S — CID 36691003

IUPAC(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C11H14N2O5S/c1-7-3-5-9(6-4-7)19(17,18)13-11(16)12-8(2)10(14)15/h3-6,8H,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyNJLHPTMXCDYNMR-QMMMGPOBSA-N
MW286.31 g/mol
LogP0.46
Rot. Bonds4

About (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid

(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid (PubChem CID 36691003) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
PubChem CID36691003
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C11H14N2O5S/c1-7-3-5-9(6-4-7)19(17,18)13-11(16)12-8(2)10(14)15/h3-6,8H,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyNJLHPTMXCDYNMR-QMMMGPOBSA-N
XLogP0.46
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-N-propylpropanamide
CID 9452306
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
1-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-methylphenyl)sulfonylurea
CID 110348145
(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
CID 7472553
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea
CID 23176150
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
1-benzamido-3-(4-methylphenyl)sulfonylurea
CID 4142958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid (CID 36691003) is (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid is Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid?
The InChIKey is NJLHPTMXCDYNMR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7-3-5-9(6-4-7)19(17,18)13-11(16)12-8(2)10(14)15/h3-6,8H,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid?
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid has a molecular weight of 286.31 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid is sourced from PubChem (CID 36691003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).