(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C12H23N3O5S — CID 175703771

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 175703771) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 175703771
• Molecular Formula: C12H23N3O5S
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.14
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C12H23N3O5S/c1-2-3-4-8(14-10(17)7(13)6-21)11(18)15-9(5-16)12(19)20/h7-9,16,21H,2-6,13H2,1H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8-,9-/m0/s1
• InChIKey: RZDNNUBMAMAFHL-CIUDSAMLSA-N
• XLogP: -1.52
• TPSA: 141.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.40
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 175703771) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is CCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is RZDNNUBMAMAFHL-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-2-3-4-8(14-10(17)7(13)6-21)11(18)15-9(5-16)12(19)20/h7-9,16,21H,2-6,13H2,1H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8-,9-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 321.40 g/mol, XLogP of -1.52, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175703771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).