2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid

C24H35N5O10 — CID 18253911

About 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid

2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid (PubChem CID 18253911) has the molecular formula C24H35N5O10 and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid
• PubChem CID: 18253911
• Molecular Formula: C24H35N5O10
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C24H35N5O10/c25-10-2-1-3-16(22(36)28-17(24(38)39)8-9-19(31)32)27-23(37)18(11-13-4-6-14(30)7-5-13)29-21(35)15(26)12-20(33)34/h4-7,15-18,30H,1-3,8-12,25-26H2,(H,27,37)(H,28,36)(H,29,35)(H,31,32)(H,33,34)(H,38,39)
• InChIKey: ABGDREJCVFDYMH-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 271.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	-1.73
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 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid (CID 18253911) is 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is ABGDREJCVFDYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O10/c25-10-2-1-3-16(22(36)28-17(24(38)39)8-9-19(31)32)27-23(37)18(11-13-4-6-14(30)7-5-13)29-21(35)15(26)12-20(33)34/h4-7,15-18,30H,1-3,8-12,25-26H2,(H,27,37)(H,28,36)(H,29,35)(H,31,32)(H,33,34)(H,38,39).

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

2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid has a molecular weight of 553.57 g/mol, XLogP of -1.73, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18253911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).