2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid

C14H26N6O4 — CID 54528633

IUPAC2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid
SMILESNC(CCCCNc1cnc(NCCCC(N)C(=O)O)[nH]1)C(=O)O
InChIInChI=1S/C14H26N6O4/c15-9(12(21)22)4-1-2-6-17-11-8-19-14(20-11)18-7-3-5-10(16)13(23)24/h8-10,17H,1-7,15-16H2,(H,21,22)(H,23,24)(H2,18,19,20)
InChIKeyYUXSFHFDPIRUMR-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.01
Rot. Bonds13

About 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid

2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid (PubChem CID 54528633) has the molecular formula C14H26N6O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid
PubChem CID54528633
Molecular FormulaC14H26N6O4
Molecular Weight342.40 g/mol
Exact Mass342.20
IUPAC Name2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid
SMILESNC(CCCCNc1cnc(NCCCC(N)C(=O)O)[nH]1)C(=O)O
InChIInChI=1S/C14H26N6O4/c15-9(12(21)22)4-1-2-6-17-11-8-19-14(20-11)18-7-3-5-10(16)13(23)24/h8-10,17H,1-7,15-16H2,(H,21,22)(H,23,24)(H2,18,19,20)
InChIKeyYUXSFHFDPIRUMR-UHFFFAOYSA-N
XLogP0.01
TPSA179.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 50.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid (CID 54528633) is 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid is NC(CCCCNc1cnc(NCCCC(N)C(=O)O)[nH]1)C(=O)O.
What is the InChIKey of 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid?
The InChIKey is YUXSFHFDPIRUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O4/c15-9(12(21)22)4-1-2-6-17-11-8-19-14(20-11)18-7-3-5-10(16)13(23)24/h8-10,17H,1-7,15-16H2,(H,21,22)(H,23,24)(H2,18,19,20).
What are the key properties of 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid?
2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid has a molecular weight of 342.40 g/mol, XLogP of 0.01, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-1H-imidazol-5-yl]amino]hexanoic acid is sourced from PubChem (CID 54528633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).