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

C10H17N3O6S2 — CID 145454690

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

(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 145454690) has the molecular formula C10H17N3O6S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 145454690
• Molecular Formula: C10H17N3O6S2
• Molecular Weight: 339.40 g/mol
• Exact Mass: 339.06
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C10H17N3O6S2/c11-4(2-20)8(16)13-6(3-21)9(17)12-5(10(18)19)1-7(14)15/h4-6,20-21H,1-3,11H2,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t4-,5-,6-/m0/s1
• InChIKey: GGIHYKLJUIZYGH-ZLUOBGJFSA-N
• XLogP: -2.30
• TPSA: 158.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.40
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	7
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)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 145454690) is (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

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

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O.

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

The InChIKey is GGIHYKLJUIZYGH-ZLUOBGJFSA-N. The full InChI is InChI=1S/C10H17N3O6S2/c11-4(2-20)8(16)13-6(3-21)9(17)12-5(10(18)19)1-7(14)15/h4-6,20-21H,1-3,11H2,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t4-,5-,6-/m0/s1.

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

(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 339.40 g/mol, XLogP of -2.30, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 145454690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).