(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid

C15H27N4O4+ — CID 46878529

IUPAC(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid
SMILESN[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(=O)O)c1)C(=O)O
InChIInChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1
InChIKeyMOISNZWLLXDVFT-STQMWFEESA-O
MW327.40 g/mol
LogP-0.06
Rot. Bonds12

About (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid

(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid (PubChem CID 46878529) has the molecular formula C15H27N4O4+ and a molecular weight of 327.40 g/mol. Its IUPAC name is (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid
PubChem CID46878529
Molecular FormulaC15H27N4O4+
Molecular Weight327.40 g/mol
Exact Mass327.20
IUPAC Name(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid
SMILESN[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(=O)O)c1)C(=O)O
InChIInChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1
InChIKeyMOISNZWLLXDVFT-STQMWFEESA-O
XLogP-0.06
TPSA135.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid (CID 46878529) is (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid is N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(=O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid?
The InChIKey is MOISNZWLLXDVFT-STQMWFEESA-O. The full InChI is InChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid?
(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid has a molecular weight of 327.40 g/mol, XLogP of -0.06, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]imidazol-3-ium-1-yl]hexanoic acid is sourced from PubChem (CID 46878529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).