2-methylbut-3-en-2-yl (2S)-2-aminobutanoate

C9H17NO2 — CID 102467001

IUPAC2-methylbut-3-en-2-yl (2S)-2-aminobutanoate
SMILESC=CC(C)(C)OC(=O)[C@@H](N)CC
InChIInChI=1S/C9H17NO2/c1-5-7(10)8(11)12-9(3,4)6-2/h6-7H,2,5,10H2,1,3-4H3/t7-/m0/s1
InChIKeyVZBPDXWJYSYEPW-ZETCQYMHSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds4

About 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate

2-methylbut-3-en-2-yl (2S)-2-aminobutanoate (PubChem CID 102467001) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl (2S)-2-aminobutanoate
PubChem CID102467001
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-methylbut-3-en-2-yl (2S)-2-aminobutanoate
SMILESC=CC(C)(C)OC(=O)[C@@H](N)CC
InChIInChI=1S/C9H17NO2/c1-5-7(10)8(11)12-9(3,4)6-2/h6-7H,2,5,10H2,1,3-4H3/t7-/m0/s1
InChIKeyVZBPDXWJYSYEPW-ZETCQYMHSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate?
The IUPAC name of 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate (CID 102467001) is 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate?
The canonical SMILES for 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate is C=CC(C)(C)OC(=O)[C@@H](N)CC.
What is the InChIKey of 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate?
The InChIKey is VZBPDXWJYSYEPW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-7(10)8(11)12-9(3,4)6-2/h6-7H,2,5,10H2,1,3-4H3/t7-/m0/s1.
What are the key properties of 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate?
2-methylbut-3-en-2-yl (2S)-2-aminobutanoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl (2S)-2-aminobutanoate is sourced from PubChem (CID 102467001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).