methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate

C9H15N3O2 — CID 124706134

IUPACmethyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate
SMILESCOC(=O)[C@@H](N)CCc1cn(C)cn1
InChIInChI=1S/C9H15N3O2/c1-12-5-7(11-6-12)3-4-8(10)9(13)14-2/h5-6,8H,3-4,10H2,1-2H3/t8-/m0/s1
InChIKeyIBYKXHYNAYPJCE-QMMMGPOBSA-N
MW197.24 g/mol
LogP-0.15
Rot. Bonds4

About methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate

methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate (PubChem CID 124706134) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate
PubChem CID124706134
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate
SMILESCOC(=O)[C@@H](N)CCc1cn(C)cn1
InChIInChI=1S/C9H15N3O2/c1-12-5-7(11-6-12)3-4-8(10)9(13)14-2/h5-6,8H,3-4,10H2,1-2H3/t8-/m0/s1
InChIKeyIBYKXHYNAYPJCE-QMMMGPOBSA-N
XLogP-0.15
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate?
The IUPAC name of methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate (CID 124706134) is methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate?
The canonical SMILES for methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate is COC(=O)[C@@H](N)CCc1cn(C)cn1.
What is the InChIKey of methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate?
The InChIKey is IBYKXHYNAYPJCE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-12-5-7(11-6-12)3-4-8(10)9(13)14-2/h5-6,8H,3-4,10H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate?
methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate has a molecular weight of 197.24 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate is sourced from PubChem (CID 124706134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).