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

C11H21N3O4S2 — CID 145458879

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

(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 145458879) has the molecular formula C11H21N3O4S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 145458879
• Molecular Formula: C11H21N3O4S2
• Molecular Weight: 323.44 g/mol
• Exact Mass: 323.10
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C11H21N3O4S2/c1-5(2)8(12)10(16)13-6(3-19)9(15)14-7(4-20)11(17)18/h5-8,19-20H,3-4,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1
• InChIKey: ICFRWCLVYFKHJV-FXQIFTODSA-N
• XLogP: -1.12
• TPSA: 121.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.44
LogP ≤ 5	-1.12
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 (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 145458879) is (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is ICFRWCLVYFKHJV-FXQIFTODSA-N. The full InChI is InChI=1S/C11H21N3O4S2/c1-5(2)8(12)10(16)13-6(3-19)9(15)14-7(4-20)11(17)18/h5-8,19-20H,3-4,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1.

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

(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 323.44 g/mol, XLogP of -1.12, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 145458879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).