2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid

C21H33N5O7 — CID 19941483

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 19941483) has the molecular formula C21H33N5O7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 19941483
• Molecular Formula: C21H33N5O7
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.24
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H33N5O7/c1-12(27)18(23)21(33)26-16(10-13-5-7-14(28)8-6-13)20(32)25-15(4-2-3-9-22)19(31)24-11-17(29)30/h5-8,12,15-16,18,27-28H,2-4,9-11,22-23H2,1H3,(H,24,31)(H,25,32)(H,26,33)(H,29,30)
• InChIKey: NKAKBGYVLQULPN-UHFFFAOYSA-N
• XLogP: -2.06
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	-2.06
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-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid (CID 19941483) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid.

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

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

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

The InChIKey is NKAKBGYVLQULPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O7/c1-12(27)18(23)21(33)26-16(10-13-5-7-14(28)8-6-13)20(32)25-15(4-2-3-9-22)19(31)24-11-17(29)30/h5-8,12,15-16,18,27-28H,2-4,9-11,22-23H2,1H3,(H,24,31)(H,25,32)(H,26,33)(H,29,30).

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 467.52 g/mol, XLogP of -2.06, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 19941483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).