(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

C12H23N3O5S2 — CID 71471770

About (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 71471770) has the molecular formula C12H23N3O5S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 71471770
• Molecular Formula: C12H23N3O5S2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.11
• IUPAC Name: (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C12H23N3O5S2/c1-6(16)9(12(19)20)15-11(18)8(5-21)14-10(17)7(13)3-4-22-2/h6-9,16,21H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/t6-,7+,8+,9+/m1/s1
• InChIKey: CEGVMWAVGBRVFS-XGEHTFHBSA-N
• XLogP: -1.57
• TPSA: 141.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (CID 71471770) is (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is CEGVMWAVGBRVFS-XGEHTFHBSA-N. The full InChI is InChI=1S/C12H23N3O5S2/c1-6(16)9(12(19)20)15-11(18)8(5-21)14-10(17)7(13)3-4-22-2/h6-9,16,21H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/t6-,7+,8+,9+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 353.47 g/mol, XLogP of -1.57, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 71471770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).