2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C20H31N5O5 — CID 7408579

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 7408579) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 7408579
• Molecular Formula: C20H31N5O5
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.23
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C20H31N5O5/c1-13(24-19(29)15(22)9-5-6-10-21)18(28)25-16(20(30)23-12-17(26)27)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12,21-22H2,1H3,(H,23,30)(H,24,29)(H,25,28)(H,26,27)/t13-,15-,16-/m0/s1
• InChIKey: VPWDXGPYRLDVQF-BPUTZDHNSA-N
• XLogP: -1.12
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 7408579) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is VPWDXGPYRLDVQF-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-13(24-19(29)15(22)9-5-6-10-21)18(28)25-16(20(30)23-12-17(26)27)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12,21-22H2,1H3,(H,23,30)(H,24,29)(H,25,28)(H,26,27)/t13-,15-,16-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 421.50 g/mol, XLogP of -1.12, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 7408579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).