(2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid

C15H24N6O8 — CID 154608077

About (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 154608077) has the molecular formula C15H24N6O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
• PubChem CID: 154608077
• Molecular Formula: C15H24N6O8
• Molecular Weight: 416.39 g/mol
• Exact Mass: 416.17
• IUPAC Name: (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES: [N-]=[N+]=NCCC[C@H](NC(=O)CC[C@H](N[C@@H](CCC(N)=O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H24N6O8/c16-11(22)5-3-9(14(26)27)19-10(15(28)29)4-6-12(23)20-8(13(24)25)2-1-7-18-21-17/h8-10,19H,1-7H2,(H2,16,22)(H,20,23)(H,24,25)(H,26,27)(H,28,29)/t8-,9-,10-/m0/s1
• InChIKey: WIWPKJCAAODDMF-GUBZILKMSA-N
• XLogP: -0.81
• TPSA: 244.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.39
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid (CID 154608077) is (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid is [N-]=[N+]=NCCC[C@H](NC(=O)CC[C@H](N[C@@H](CCC(N)=O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The InChIKey is WIWPKJCAAODDMF-GUBZILKMSA-N. The full InChI is InChI=1S/C15H24N6O8/c16-11(22)5-3-9(14(26)27)19-10(15(28)29)4-6-12(23)20-8(13(24)25)2-1-7-18-21-17/h8-10,19H,1-7H2,(H2,16,22)(H,20,23)(H,24,25)(H,26,27)(H,28,29)/t8-,9-,10-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 416.39 g/mol, XLogP of -0.81, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154608077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).