2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C18H33N5O8 — CID 18741885

About 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 18741885) has the molecular formula C18H33N5O8 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• PubChem CID: 18741885
• Molecular Formula: C18H33N5O8
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.23
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H33N5O8/c1-9(2)14(17(29)22-12(18(30)31)7-13(25)26)23-16(28)11(5-3-4-6-19)21-15(27)10(20)8-24/h9-12,14,24H,3-8,19-20H2,1-2H3,(H,21,27)(H,22,29)(H,23,28)(H,25,26)(H,30,31)
• InChIKey: NAAJAVIJQPYLOV-UHFFFAOYSA-N
• XLogP: -2.90
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	-2.90
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-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 18741885) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The InChIKey is NAAJAVIJQPYLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O8/c1-9(2)14(17(29)22-12(18(30)31)7-13(25)26)23-16(28)11(5-3-4-6-19)21-15(27)10(20)8-24/h9-12,14,24H,3-8,19-20H2,1-2H3,(H,21,27)(H,22,29)(H,23,28)(H,25,26)(H,30,31).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 447.49 g/mol, XLogP of -2.90, 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-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18741885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).