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

C15H27N5O6S — CID 175817864

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

(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 175817864) has the molecular formula C15H27N5O6S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175817864
• Molecular Formula: C15H27N5O6S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.17
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C15H27N5O6S/c1-7(2)3-9(14(24)20-10(15(25)26)4-11(17)21)19-12(22)5-18-13(23)8(16)6-27/h7-10,27H,3-6,16H2,1-2H3,(H2,17,21)(H,18,23)(H,19,22)(H,20,24)(H,25,26)/t8-,9-,10-/m0/s1
• InChIKey: MKKNJPVHILWQKR-GUBZILKMSA-N
• XLogP: -2.66
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	-2.66
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)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 175817864) is (2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is MKKNJPVHILWQKR-GUBZILKMSA-N. The full InChI is InChI=1S/C15H27N5O6S/c1-7(2)3-9(14(24)20-10(15(25)26)4-11(17)21)19-12(22)5-18-13(23)8(16)6-27/h7-10,27H,3-6,16H2,1-2H3,(H2,17,21)(H,18,23)(H,19,22)(H,20,24)(H,25,26)/t8-,9-,10-/m0/s1.

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

(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 405.48 g/mol, XLogP of -2.66, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175817864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).