(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid

C16H30N4O8 — CID 87663498

About (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid

(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid (PubChem CID 87663498) has the molecular formula C16H30N4O8 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
• PubChem CID: 87663498
• Molecular Formula: C16H30N4O8
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.21
• IUPAC Name: (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.NC(=O)CC[C@H](N)C(=O)O
• InChI: InChI=1S/C11H20N2O5.C5H10N2O3/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16;6-3(5(9)10)1-2-4(7)8/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18);3H,1-2,6H2,(H2,7,8)(H,9,10)/t7-,8-;3-/m00/s1
• InChIKey: CJKXCALZMAUJFW-TWPQFKMTSA-N
• XLogP: -1.54
• TPSA: 236.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid (CID 87663498) is (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.NC(=O)CC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid?

The InChIKey is CJKXCALZMAUJFW-TWPQFKMTSA-N. The full InChI is InChI=1S/C11H20N2O5.C5H10N2O3/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16;6-3(5(9)10)1-2-4(7)8/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18);3H,1-2,6H2,(H2,7,8)(H,9,10)/t7-,8-;3-/m00/s1.

What are the key properties of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid?

(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid has a molecular weight of 406.44 g/mol, XLogP of -1.54, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 87663498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).