(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid

C16H29N5O7 — CID 11582164

About (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 11582164) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 11582164
• Molecular Formula: C16H29N5O7
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.21
• IUPAC Name: (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N5O7/c1-9(18)14(25)21-10(4-2-3-7-17)15(26)19-8-12(22)20-11(16(27)28)5-6-13(23)24/h9-11H,2-8,17-18H2,1H3,(H,19,26)(H,20,22)(H,21,25)(H,23,24)(H,27,28)/t9-,10-,11-/m0/s1
• InChIKey: AGFAJCZJGKANQC-DCAQKATOSA-N
• XLogP: -2.50
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid (CID 11582164) is (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid is C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid?

The InChIKey is AGFAJCZJGKANQC-DCAQKATOSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-9(18)14(25)21-10(4-2-3-7-17)15(26)19-8-12(22)20-11(16(27)28)5-6-13(23)24/h9-11H,2-8,17-18H2,1H3,(H,19,26)(H,20,22)(H,21,25)(H,23,24)(H,27,28)/t9-,10-,11-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid?

(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 403.44 g/mol, XLogP of -2.50, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 11582164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).