(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid

C10H12N2O6S2 — CID 86679031

IUPAC(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid
SMILESN[C@@H](CSC(=O)Nc1cccc(S(=O)(=O)O)c1)C(=O)O
InChIInChI=1S/C10H12N2O6S2/c11-8(9(13)14)5-19-10(15)12-6-2-1-3-7(4-6)20(16,17)18/h1-4,8H,5,11H2,(H,12,15)(H,13,14)(H,16,17,18)/t8-/m0/s1
InChIKeyJRIBRMZQTXFDHT-QMMMGPOBSA-N
MW320.35 g/mol
LogP0.61
Rot. Bonds5

About (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid

(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid (PubChem CID 86679031) has the molecular formula C10H12N2O6S2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid
PubChem CID86679031
Molecular FormulaC10H12N2O6S2
Molecular Weight320.35 g/mol
Exact Mass320.01
IUPAC Name(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid
SMILESN[C@@H](CSC(=O)Nc1cccc(S(=O)(=O)O)c1)C(=O)O
InChIInChI=1S/C10H12N2O6S2/c11-8(9(13)14)5-19-10(15)12-6-2-1-3-7(4-6)20(16,17)18/h1-4,8H,5,11H2,(H,12,15)(H,13,14)(H,16,17,18)/t8-/m0/s1
InChIKeyJRIBRMZQTXFDHT-QMMMGPOBSA-N
XLogP0.61
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminoanilino)benzenesulfonic acid
CID 19865743
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
CID 11386202
2-aminobutanedioic acid;benzenesulfonic acid
CID 87122496
3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120680
3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid
CID 160621703
3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
CID 88586516
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
CID 173377668
3-(furan-2-ylcarbamoylamino)benzenesulfonic acid
CID 108868322
4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
CID 64888717
(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 107825750
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid (CID 86679031) is (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid is N[C@@H](CSC(=O)Nc1cccc(S(=O)(=O)O)c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid?
The InChIKey is JRIBRMZQTXFDHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O6S2/c11-8(9(13)14)5-19-10(15)12-6-2-1-3-7(4-6)20(16,17)18/h1-4,8H,5,11H2,(H,12,15)(H,13,14)(H,16,17,18)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid is sourced from PubChem (CID 86679031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).