(2S)-2-(4-sulfoanilino)propanoic acid

C9H11NO5S — CID 87320516

IUPAC(2S)-2-(4-sulfoanilino)propanoic acid
SMILESC[C@H](Nc1ccc(S(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C9H11NO5S/c1-6(9(11)12)10-7-2-4-8(5-3-7)16(13,14)15/h2-6,10H,1H3,(H,11,12)(H,13,14,15)/t6-/m0/s1
InChIKeyWBBQZZPFXXDMNN-LURJTMIESA-N
MW245.26 g/mol
LogP0.82
Rot. Bonds4

About (2S)-2-(4-sulfoanilino)propanoic acid

(2S)-2-(4-sulfoanilino)propanoic acid (PubChem CID 87320516) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (2S)-2-(4-sulfoanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-sulfoanilino)propanoic acid
PubChem CID87320516
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(2S)-2-(4-sulfoanilino)propanoic acid
SMILESC[C@H](Nc1ccc(S(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C9H11NO5S/c1-6(9(11)12)10-7-2-4-8(5-3-7)16(13,14)15/h2-6,10H,1H3,(H,11,12)(H,13,14,15)/t6-/m0/s1
InChIKeyWBBQZZPFXXDMNN-LURJTMIESA-N
XLogP0.82
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-sulfoanilino)propanoic acid?
The IUPAC name of (2S)-2-(4-sulfoanilino)propanoic acid (CID 87320516) is (2S)-2-(4-sulfoanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-sulfoanilino)propanoic acid?
The canonical SMILES for (2S)-2-(4-sulfoanilino)propanoic acid is C[C@H](Nc1ccc(S(=O)(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-sulfoanilino)propanoic acid?
The InChIKey is WBBQZZPFXXDMNN-LURJTMIESA-N. The full InChI is InChI=1S/C9H11NO5S/c1-6(9(11)12)10-7-2-4-8(5-3-7)16(13,14)15/h2-6,10H,1H3,(H,11,12)(H,13,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-(4-sulfoanilino)propanoic acid?
(2S)-2-(4-sulfoanilino)propanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-sulfoanilino)propanoic acid is sourced from PubChem (CID 87320516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).