6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C21H33N5O8 — CID 18743471

About 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 18743471) has the molecular formula C21H33N5O8 and a molecular weight of 483.52 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 18743471
• Molecular Formula: C21H33N5O8
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.23
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C21H33N5O8/c22-8-2-1-3-15(21(33)34)24-19(31)16(9-12-4-6-13(29)7-5-12)25-20(32)17(11-28)26-18(30)14(23)10-27/h4-7,14-17,27-29H,1-3,8-11,22-23H2,(H,24,31)(H,25,32)(H,26,30)(H,33,34)
• InChIKey: RLHGIRMBKYYEAL-UHFFFAOYSA-N
• XLogP: -3.09
• TPSA: 237.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 18743471) is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The InChIKey is RLHGIRMBKYYEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O8/c22-8-2-1-3-15(21(33)34)24-19(31)16(9-12-4-6-13(29)7-5-12)25-20(32)17(11-28)26-18(30)14(23)10-27/h4-7,14-17,27-29H,1-3,8-11,22-23H2,(H,24,31)(H,25,32)(H,26,30)(H,33,34).

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

6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 483.52 g/mol, XLogP of -3.09, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18743471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).