(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid

C21H38N3O3+ — CID 24916746

IUPAC(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCCCCCCC[n+]1cc[nH]c1)C(=O)O
InChIInChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H2,23,25,26,27)/p+1/t19-/m0/s1
InChIKeyPYYMKZKSXLLYHT-IBGZPJMESA-O
MW380.55 g/mol
LogP3.82
Rot. Bonds16

About (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid

(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid (PubChem CID 24916746) has the molecular formula C21H38N3O3+ and a molecular weight of 380.55 g/mol. Its IUPAC name is (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid
PubChem CID24916746
Molecular FormulaC21H38N3O3+
Molecular Weight380.55 g/mol
Exact Mass380.29
IUPAC Name(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCCCCCCC[n+]1cc[nH]c1)C(=O)O
InChIInChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H2,23,25,26,27)/p+1/t19-/m0/s1
InChIKeyPYYMKZKSXLLYHT-IBGZPJMESA-O
XLogP3.82
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid (CID 24916746) is (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCCCCCCCCCC[n+]1cc[nH]c1)C(=O)O.
What is the InChIKey of (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid?
The InChIKey is PYYMKZKSXLLYHT-IBGZPJMESA-O. The full InChI is InChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H2,23,25,26,27)/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid?
(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid has a molecular weight of 380.55 g/mol, XLogP of 3.82, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 24916746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).