(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C13H24N4O5S — CID 175756908

About (2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175756908) has the molecular formula C13H24N4O5S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175756908
• Molecular Formula: C13H24N4O5S
• Molecular Weight: 348.43 g/mol
• Exact Mass: 348.15
• IUPAC Name: (2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C13H24N4O5S/c1-7(2)3-8(16-10(18)4-14)12(20)15-5-11(19)17-9(6-23)13(21)22/h7-9,23H,3-6,14H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)/t8-,9-/m0/s1
• InChIKey: KTVAIGWWURDTQQ-IUCAKERBSA-N
• XLogP: -1.91
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.43
LogP ≤ 5	-1.91
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-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 175756908) is (2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is KTVAIGWWURDTQQ-IUCAKERBSA-N. The full InChI is InChI=1S/C13H24N4O5S/c1-7(2)3-8(16-10(18)4-14)12(20)15-5-11(19)17-9(6-23)13(21)22/h7-9,23H,3-6,14H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)/t8-,9-/m0/s1.

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

(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 348.43 g/mol, XLogP of -1.91, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175756908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).