butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate

C18H30N4O3 — CID 67812173

IUPACbutyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CC(n2ccnc2)CCN1C(=O)C(N)C(C)C
InChIInChI=1S/C18H30N4O3/c1-4-5-10-25-18(24)15-11-14(21-9-7-20-12-21)6-8-22(15)17(23)16(19)13(2)3/h7,9,12-16H,4-6,8,10-11,19H2,1-3H3/t14?,15-,16?/m0/s1
InChIKeyGARXAOFWHXCVEM-PCKAHOCUSA-N
MW350.46 g/mol
LogP1.74
Rot. Bonds7

About butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate

butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate (PubChem CID 67812173) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate
PubChem CID67812173
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Namebutyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CC(n2ccnc2)CCN1C(=O)C(N)C(C)C
InChIInChI=1S/C18H30N4O3/c1-4-5-10-25-18(24)15-11-14(21-9-7-20-12-21)6-8-22(15)17(23)16(19)13(2)3/h7,9,12-16H,4-6,8,10-11,19H2,1-3H3/t14?,15-,16?/m0/s1
InChIKeyGARXAOFWHXCVEM-PCKAHOCUSA-N
XLogP1.74
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
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 butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate?
The IUPAC name of butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate (CID 67812173) is butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate.
What is the SMILES notation for butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate?
The canonical SMILES for butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate is CCCCOC(=O)[C@@H]1CC(n2ccnc2)CCN1C(=O)C(N)C(C)C.
What is the InChIKey of butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate?
The InChIKey is GARXAOFWHXCVEM-PCKAHOCUSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-4-5-10-25-18(24)15-11-14(21-9-7-20-12-21)6-8-22(15)17(23)16(19)13(2)3/h7,9,12-16H,4-6,8,10-11,19H2,1-3H3/t14?,15-,16?/m0/s1.
What are the key properties of butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate?
butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-1-(2-amino-3-methylbutanoyl)-4-imidazol-1-ylpiperidine-2-carboxylate is sourced from PubChem (CID 67812173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).