bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid

C16H34N4O7 — CID 87666554

About bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid

bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid (PubChem CID 87666554) has the molecular formula C16H34N4O7 and a molecular weight of 394.47 g/mol. Its IUPAC name is bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid
• PubChem CID: 87666554
• Molecular Formula: C16H34N4O7
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.24
• IUPAC Name: bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O
• InChI: InChI=1S/2C6H13NO2.C4H8N2O3/c2*1-3-4(2)5(7)6(8)9;5-2(4(8)9)1-3(6)7/h2*4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9)/t2*4-,5-;2-/m000/s1
• InChIKey: FVUHKSIZCUIHLP-QNXBGGBZSA-N
• XLogP: -0.84
• TPSA: 233.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid?

The IUPAC name of bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid (CID 87666554) is bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid.

What is the SMILES notation for bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid?

The canonical SMILES for bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid is CC[C@H](C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.

What is the InChIKey of bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid?

The InChIKey is FVUHKSIZCUIHLP-QNXBGGBZSA-N. The full InChI is InChI=1S/2C6H13NO2.C4H8N2O3/c2*1-3-4(2)5(7)6(8)9;5-2(4(8)9)1-3(6)7/h2*4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9)/t2*4-,5-;2-/m000/s1.

What are the key properties of bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid?

bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid has a molecular weight of 394.47 g/mol, XLogP of -0.84, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,3S)-2-amino-3-methylpentanoic acid);(2S)-2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 87666554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).