(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid

C22H29N5O4 — CID 118734169

About (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid

(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid (PubChem CID 118734169) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
• PubChem CID: 118734169
• Molecular Formula: C22H29N5O4
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.22
• IUPAC Name: (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
• SMILES: NCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C22H29N5O4/c23-12-4-7-18(22(30)31)26-20(28)15-9-11-16(24)19(13-15)27-21(29)17(25)10-8-14-5-2-1-3-6-14/h1-3,5-6,9,11,13,17-18H,4,7-8,10,12,23-25H2,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1
• InChIKey: OMVZZAIWTZGASM-ROUUACIJSA-N
• XLogP: 1.09
• TPSA: 173.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid (CID 118734169) is (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid is NCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid?

The InChIKey is OMVZZAIWTZGASM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N5O4/c23-12-4-7-18(22(30)31)26-20(28)15-9-11-16(24)19(13-15)27-21(29)17(25)10-8-14-5-2-1-3-6-14/h1-3,5-6,9,11,13,17-18H,4,7-8,10,12,23-25H2,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid?

(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid has a molecular weight of 427.51 g/mol, XLogP of 1.09, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 118734169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).