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

C20H30N4O6 — CID 25051339

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

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 25051339) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• PubChem CID: 25051339
• Molecular Formula: C20H30N4O6
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.22
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H30N4O6/c21-11-5-4-8-14(22)18(27)24-16(12-13-6-2-1-3-7-13)19(28)23-15(20(29)30)9-10-17(25)26/h1-3,6-7,14-16H,4-5,8-12,21-22H2,(H,23,28)(H,24,27)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1
• InChIKey: ZJSZPXISKMDJKQ-JYJNAYRXSA-N
• XLogP: -0.40
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	-0.40
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 (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 25051339) is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

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

The InChIKey is ZJSZPXISKMDJKQ-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H30N4O6/c21-11-5-4-8-14(22)18(27)24-16(12-13-6-2-1-3-7-13)19(28)23-15(20(29)30)9-10-17(25)26/h1-3,6-7,14-16H,4-5,8-12,21-22H2,(H,23,28)(H,24,27)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 422.48 g/mol, XLogP of -0.40, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 25051339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).