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

C16H29N4O4+ — CID 46878528

IUPAC(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid
SMILESCc1c[n+](CCCC[C@H](N)C(=O)O)cn1CCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H28N4O4/c1-12-10-19(8-4-2-6-13(17)15(21)22)11-20(12)9-5-3-7-14(18)16(23)24/h10-11,13-14H,2-9,17-18H2,1H3,(H-,21,22,23,24)/p+1/t13-,14-/m0/s1
InChIKeyNVJLIMSDAPOFHF-KBPBESRZSA-O
MW341.43 g/mol
LogP0.25
Rot. Bonds12

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

(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid (PubChem CID 46878528) has the molecular formula C16H29N4O4+ and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid
PubChem CID46878528
Molecular FormulaC16H29N4O4+
Molecular Weight341.43 g/mol
Exact Mass341.22
IUPAC Name(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid
SMILESCc1c[n+](CCCC[C@H](N)C(=O)O)cn1CCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H28N4O4/c1-12-10-19(8-4-2-6-13(17)15(21)22)11-20(12)9-5-3-7-14(18)16(23)24/h10-11,13-14H,2-9,17-18H2,1H3,(H-,21,22,23,24)/p+1/t13-,14-/m0/s1
InChIKeyNVJLIMSDAPOFHF-KBPBESRZSA-O
XLogP0.25
TPSA135.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.25
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]-5-methylimidazol-3-ium-1-yl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid (CID 46878528) is (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid is Cc1c[n+](CCCC[C@H](N)C(=O)O)cn1CCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid?
The InChIKey is NVJLIMSDAPOFHF-KBPBESRZSA-O. The full InChI is InChI=1S/C16H28N4O4/c1-12-10-19(8-4-2-6-13(17)15(21)22)11-20(12)9-5-3-7-14(18)16(23)24/h10-11,13-14H,2-9,17-18H2,1H3,(H-,21,22,23,24)/p+1/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid?
(2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid has a molecular weight of 341.43 g/mol, XLogP of 0.25, 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]-5-methylimidazol-3-ium-1-yl]hexanoic acid is sourced from PubChem (CID 46878528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).