methyl 2-amino-4-imidazol-1-ylbutanoate

C8H13N3O2 — CID 63041628

IUPACmethyl 2-amino-4-imidazol-1-ylbutanoate
SMILESCOC(=O)C(N)CCn1ccnc1
InChIInChI=1S/C8H13N3O2/c1-13-8(12)7(9)2-4-11-5-3-10-6-11/h3,5-7H,2,4,9H2,1H3
InChIKeyMTQACYKDXFJMGS-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.23
Rot. Bonds4

About methyl 2-amino-4-imidazol-1-ylbutanoate

methyl 2-amino-4-imidazol-1-ylbutanoate (PubChem CID 63041628) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-amino-4-imidazol-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-imidazol-1-ylbutanoate
PubChem CID63041628
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 2-amino-4-imidazol-1-ylbutanoate
SMILESCOC(=O)C(N)CCn1ccnc1
InChIInChI=1S/C8H13N3O2/c1-13-8(12)7(9)2-4-11-5-3-10-6-11/h3,5-7H,2,4,9H2,1H3
InChIKeyMTQACYKDXFJMGS-UHFFFAOYSA-N
XLogP-0.23
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(2-imidazol-1-ylethyl)-4-methoxybutanamide
CID 62476777
methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate
CID 125480776
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
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methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695
(4S)-4-amino-7-imidazol-1-yl-5-oxoheptanamide
CID 175501556
1-(2-methoxyethyl)imidazole
CID 14366840
carbonic acid;1-(3-methylpentyl)imidazole
CID 175400753
(2S)-2-amino-N-(2-imidazol-1-ylethyl)-3-methylpentanamide
CID 61326563
methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
CID 63039745
2-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide
CID 61325742
benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
N-(2-aminopropyl)-3-imidazol-1-ylpropanamide
CID 63733352

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-imidazol-1-ylbutanoate?
The IUPAC name of methyl 2-amino-4-imidazol-1-ylbutanoate (CID 63041628) is methyl 2-amino-4-imidazol-1-ylbutanoate.
What is the SMILES notation for methyl 2-amino-4-imidazol-1-ylbutanoate?
The canonical SMILES for methyl 2-amino-4-imidazol-1-ylbutanoate is COC(=O)C(N)CCn1ccnc1.
What is the InChIKey of methyl 2-amino-4-imidazol-1-ylbutanoate?
The InChIKey is MTQACYKDXFJMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-13-8(12)7(9)2-4-11-5-3-10-6-11/h3,5-7H,2,4,9H2,1H3.
What are the key properties of methyl 2-amino-4-imidazol-1-ylbutanoate?
methyl 2-amino-4-imidazol-1-ylbutanoate has a molecular weight of 183.21 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-imidazol-1-ylbutanoate is sourced from PubChem (CID 63041628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).