(2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid

C13H22N4O4 — CID 46218956

IUPAC(2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](N)C(=O)O)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-16-7-5-15-11(16)8-17(9-12(18)19)6-3-2-4-10(14)13(20)21/h5,7,10H,2-4,6,8-9,14H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyJQKJDXRXUFWASM-JTQLQIEISA-N
MW298.34 g/mol
LogP-0.11
Rot. Bonds10

About (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid

(2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid (PubChem CID 46218956) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
PubChem CID46218956
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name(2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](N)C(=O)O)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-16-7-5-15-11(16)8-17(9-12(18)19)6-3-2-4-10(14)13(20)21/h5,7,10H,2-4,6,8-9,14H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyJQKJDXRXUFWASM-JTQLQIEISA-N
XLogP-0.11
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid (CID 46218956) is (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid is Cn1ccnc1CN(CCCC[C@H](N)C(=O)O)CC(=O)O.
What is the InChIKey of (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The InChIKey is JQKJDXRXUFWASM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O4/c1-16-7-5-15-11(16)8-17(9-12(18)19)6-3-2-4-10(14)13(20)21/h5,7,10H,2-4,6,8-9,14H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
(2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid has a molecular weight of 298.34 g/mol, XLogP of -0.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[carboxymethyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid is sourced from PubChem (CID 46218956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).