(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C14H25N3O6S — CID 145454795

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 145454795) has the molecular formula C14H25N3O6S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• PubChem CID: 145454795
• Molecular Formula: C14H25N3O6S
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.15
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H25N3O6S/c1-7(2)5-10(17-12(20)8(15)6-24)13(21)16-9(14(22)23)3-4-11(18)19/h7-10,24H,3-6,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/t8-,9-,10-/m0/s1
• InChIKey: XLLSMEFANRROJE-GUBZILKMSA-N
• XLogP: -0.79
• TPSA: 158.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	-0.79
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]-4-methylpentanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 145454795) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The InChIKey is XLLSMEFANRROJE-GUBZILKMSA-N. The full InChI is InChI=1S/C14H25N3O6S/c1-7(2)5-10(17-12(20)8(15)6-24)13(21)16-9(14(22)23)3-4-11(18)19/h7-10,24H,3-6,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/t8-,9-,10-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 363.44 g/mol, XLogP of -0.79, 11 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]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145454795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).