methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate

C12H21N3O2 — CID 54961185

IUPACmethyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
SMILESCOC(=O)C(NCCCn1ccnc1)C(C)C
InChIInChI=1S/C12H21N3O2/c1-10(2)11(12(16)17-3)14-5-4-7-15-8-6-13-9-15/h6,8-11,14H,4-5,7H2,1-3H3
InChIKeyABFVOGTTXUFHLS-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.06
Rot. Bonds7

About methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate

methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate (PubChem CID 54961185) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
PubChem CID54961185
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
SMILESCOC(=O)C(NCCCn1ccnc1)C(C)C
InChIInChI=1S/C12H21N3O2/c1-10(2)11(12(16)17-3)14-5-4-7-15-8-6-13-9-15/h6,8-11,14H,4-5,7H2,1-3H3
InChIKeyABFVOGTTXUFHLS-UHFFFAOYSA-N
XLogP1.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695
(2R)-N-(3-imidazol-1-ylpropyl)-1-methoxypropan-2-amine
CID 94210912
N-(3-imidazol-1-ylpropyl)-2-methylpentan-3-amine
CID 43773808
1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine
CID 107859114
N'-hydroxy-3-(4-imidazol-1-ylbutylamino)butanimidamide
CID 77032766
methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
3-imidazol-1-ylpropylurea
CID 22179621
1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-2-methylpropan-1-amine
CID 115704915
2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54960832
propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
CID 116655262
3-imidazol-1-yl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 28993976
methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate
CID 125480776

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate (CID 54961185) is methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate is COC(=O)C(NCCCn1ccnc1)C(C)C.
What is the InChIKey of methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate?
The InChIKey is ABFVOGTTXUFHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-10(2)11(12(16)17-3)14-5-4-7-15-8-6-13-9-15/h6,8-11,14H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate?
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate has a molecular weight of 239.32 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate is sourced from PubChem (CID 54961185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).