(2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid

C18H31N3O6S — CID 57296297

About (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 57296297) has the molecular formula C18H31N3O6S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 57296297
• Molecular Formula: C18H31N3O6S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.19
• IUPAC Name: (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)C(C)CS)C(=O)O
• InChI: InChI=1S/C18H31N3O6S/c1-10(2)7-12(18(26)27)19-15(23)13(8-22)20-16(24)14-5-4-6-21(14)17(25)11(3)9-28/h10-14,22,28H,4-9H2,1-3H3,(H,19,23)(H,20,24)(H,26,27)/t11?,12-,13-,14+/m0/s1
• InChIKey: QXQDFXWUFHVGIA-PBNFFQIGSA-N
• XLogP: -0.36
• TPSA: 136.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
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)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 57296297) is (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)C(C)CS)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is QXQDFXWUFHVGIA-PBNFFQIGSA-N. The full InChI is InChI=1S/C18H31N3O6S/c1-10(2)7-12(18(26)27)19-15(23)13(8-22)20-16(24)14-5-4-6-21(14)17(25)11(3)9-28/h10-14,22,28H,4-9H2,1-3H3,(H,19,23)(H,20,24)(H,26,27)/t11?,12-,13-,14+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 417.53 g/mol, XLogP of -0.36, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 57296297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).