2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid

C21H31N5O8 — CID 18492056

About 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18492056) has the molecular formula C21H31N5O8 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 18492056
• Molecular Formula: C21H31N5O8
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.22
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H31N5O8/c22-8-2-1-3-14(19(31)26-16(21(33)34)10-18(29)30)25-20(32)15(24-17(28)11-23)9-12-4-6-13(27)7-5-12/h4-7,14-16,27H,1-3,8-11,22-23H2,(H,24,28)(H,25,32)(H,26,31)(H,29,30)(H,33,34)
• InChIKey: YMHGPQRXJUJUAV-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 234.17 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	481.51
LogP ≤ 5	-1.96
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-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18492056) is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O.

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

The InChIKey is YMHGPQRXJUJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O8/c22-8-2-1-3-14(19(31)26-16(21(33)34)10-18(29)30)25-20(32)15(24-17(28)11-23)9-12-4-6-13(27)7-5-12/h4-7,14-16,27H,1-3,8-11,22-23H2,(H,24,28)(H,25,32)(H,26,31)(H,29,30)(H,33,34).

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

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 481.51 g/mol, XLogP of -1.96, 15 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-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18492056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).