butyl (2S)-2-aminobutanoate

C8H17NO2 — CID 45082291

IUPACbutyl (2S)-2-aminobutanoate
SMILESCCCCOC(=O)[C@@H](N)CC
InChIInChI=1S/C8H17NO2/c1-3-5-6-11-8(10)7(9)4-2/h7H,3-6,9H2,1-2H3/t7-/m0/s1
InChIKeyLVTLACMYEGMHBZ-ZETCQYMHSA-N
MW159.23 g/mol
LogP1.07
Rot. Bonds5

About butyl (2S)-2-aminobutanoate

butyl (2S)-2-aminobutanoate (PubChem CID 45082291) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is butyl (2S)-2-aminobutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-aminobutanoate
PubChem CID45082291
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namebutyl (2S)-2-aminobutanoate
SMILESCCCCOC(=O)[C@@H](N)CC
InChIInChI=1S/C8H17NO2/c1-3-5-6-11-8(10)7(9)4-2/h7H,3-6,9H2,1-2H3/t7-/m0/s1
InChIKeyLVTLACMYEGMHBZ-ZETCQYMHSA-N
XLogP1.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-aminobutanoate?
The IUPAC name of butyl (2S)-2-aminobutanoate (CID 45082291) is butyl (2S)-2-aminobutanoate.
What is the SMILES notation for butyl (2S)-2-aminobutanoate?
The canonical SMILES for butyl (2S)-2-aminobutanoate is CCCCOC(=O)[C@@H](N)CC.
What is the InChIKey of butyl (2S)-2-aminobutanoate?
The InChIKey is LVTLACMYEGMHBZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-5-6-11-8(10)7(9)4-2/h7H,3-6,9H2,1-2H3/t7-/m0/s1.
What are the key properties of butyl (2S)-2-aminobutanoate?
butyl (2S)-2-aminobutanoate has a molecular weight of 159.23 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-aminobutanoate is sourced from PubChem (CID 45082291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).