2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

C21H32N6O7 — CID 22656833

About 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 22656833) has the molecular formula C21H32N6O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• PubChem CID: 22656833
• Molecular Formula: C21H32N6O7
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.23
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• SMILES: NCCCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H32N6O7/c22-8-2-1-3-15(26-19(32)14(23)10-17(24)29)21(34)27-16(20(33)25-11-18(30)31)9-12-4-6-13(28)7-5-12/h4-7,14-16,28H,1-3,8-11,22-23H2,(H2,24,29)(H,25,33)(H,26,32)(H,27,34)(H,30,31)
• InChIKey: WJWVCSPRZDGVBL-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 22656833) is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is NCCCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The InChIKey is WJWVCSPRZDGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O7/c22-8-2-1-3-15(26-19(32)14(23)10-17(24)29)21(34)27-16(20(33)25-11-18(30)31)9-12-4-6-13(28)7-5-12/h4-7,14-16,28H,1-3,8-11,22-23H2,(H2,24,29)(H,25,33)(H,26,32)(H,27,34)(H,30,31).

What are the key properties of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 480.52 g/mol, XLogP of -2.56, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 22656833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).