(2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate

C19H28N3O9S2- — CID 139248037

About (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate

(2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate (PubChem CID 139248037) has the molecular formula C19H28N3O9S2- and a molecular weight of 506.58 g/mol. Its IUPAC name is (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 139248037
• Molecular Formula: C19H28N3O9S2-
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.13
• IUPAC Name: (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
• SMILES: CC(=O)N[C@H](CS)C(=O)O.CC(=O)N[C@H](CS)C(=O)[O-].[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]
• InChI: InChI=1S/C9H11NO3.2C5H9NO3S/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2*1-3(7)6-4(2-10)5(8)9/h1-4,8,11H,5,10H2,(H,12,13);2*4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t8-;2*4-/m011/s1
• InChIKey: AQIXZZBLZGXENF-QMMGZREUSA-M
• XLogP: -4.03
• TPSA: 223.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate (CID 139248037) is (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate is CC(=O)N[C@H](CS)C(=O)O.CC(=O)N[C@H](CS)C(=O)[O-].[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-].

What is the InChIKey of (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate?

The InChIKey is AQIXZZBLZGXENF-QMMGZREUSA-M. The full InChI is InChI=1S/C9H11NO3.2C5H9NO3S/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2*1-3(7)6-4(2-10)5(8)9/h1-4,8,11H,5,10H2,(H,12,13);2*4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t8-;2*4-/m011/s1.

What are the key properties of (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate?

(2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate has a molecular weight of 506.58 g/mol, XLogP of -4.03, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 139248037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).