[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid

C17H32N4O6 — CID 87388907

About [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid

[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid (PubChem CID 87388907) has the molecular formula C17H32N4O6 and a molecular weight of 388.47 g/mol. Its IUPAC name is [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid
• PubChem CID: 87388907
• Molecular Formula: C17H32N4O6
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.23
• IUPAC Name: [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid
• SMILES: CC(C)C(C=O)NCCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C
• InChI: InChI=1S/C17H32N4O6/c1-10(2)12(9-22)18-8-6-5-7-13(20-16(24)25)19-14(11(3)4)15(23)21-17(26)27/h9-14,18-20H,5-8H2,1-4H3,(H,21,23)(H,24,25)(H,26,27)/t12?,13?,14-/m0/s1
• InChIKey: CTXZSLLERHZGQN-RUXDESIVSA-N
• XLogP: 0.97
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid?

The IUPAC name of [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid (CID 87388907) is [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid.

What is the SMILES notation for [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid?

The canonical SMILES for [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid is CC(C)C(C=O)NCCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C.

What is the InChIKey of [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid?

The InChIKey is CTXZSLLERHZGQN-RUXDESIVSA-N. The full InChI is InChI=1S/C17H32N4O6/c1-10(2)12(9-22)18-8-6-5-7-13(20-16(24)25)19-14(11(3)4)15(23)21-17(26)27/h9-14,18-20H,5-8H2,1-4H3,(H,21,23)(H,24,25)(H,26,27)/t12?,13?,14-/m0/s1.

What are the key properties of [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid?

[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid has a molecular weight of 388.47 g/mol, XLogP of 0.97, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid is sourced from PubChem (CID 87388907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).