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

C9H11NO5S — CID 69100244

IUPAC(2S)-2-(N-sulfoanilino)propanoic acid
SMILESC[C@@H](C(=O)O)N(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H11NO5S/c1-7(9(11)12)10(16(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14,15)/t7-/m0/s1
InChIKeyFYNMKRNMIYGKGZ-ZETCQYMHSA-N
MW245.26 g/mol
LogP0.77
Rot. Bonds4

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

(2S)-2-(N-sulfoanilino)propanoic acid (PubChem CID 69100244) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (2S)-2-(N-sulfoanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-sulfoanilino)propanoic acid
PubChem CID69100244
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(2S)-2-(N-sulfoanilino)propanoic acid
SMILESC[C@@H](C(=O)O)N(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H11NO5S/c1-7(9(11)12)10(16(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14,15)/t7-/m0/s1
InChIKeyFYNMKRNMIYGKGZ-ZETCQYMHSA-N
XLogP0.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoic acid
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(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
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(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
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2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
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(2S)-2-(N-carbamoylanilino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-sulfoanilino)propanoic acid?
The IUPAC name of (2S)-2-(N-sulfoanilino)propanoic acid (CID 69100244) is (2S)-2-(N-sulfoanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(N-sulfoanilino)propanoic acid?
The canonical SMILES for (2S)-2-(N-sulfoanilino)propanoic acid is C[C@@H](C(=O)O)N(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of (2S)-2-(N-sulfoanilino)propanoic acid?
The InChIKey is FYNMKRNMIYGKGZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-7(9(11)12)10(16(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(N-sulfoanilino)propanoic acid?
(2S)-2-(N-sulfoanilino)propanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-sulfoanilino)propanoic acid is sourced from PubChem (CID 69100244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).