ethyl (2S)-2,4-diaminobutanoate

C6H14N2O2 — CID 12988385

IUPACethyl (2S)-2,4-diaminobutanoate
SMILESCCOC(=O)[C@@H](N)CCN
InChIInChI=1S/C6H14N2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4,7-8H2,1H3/t5-/m0/s1
InChIKeyKKTHQDOMUYGOAS-YFKPBYRVSA-N
MW146.19 g/mol
LogP-0.77
Rot. Bonds4

About ethyl (2S)-2,4-diaminobutanoate

ethyl (2S)-2,4-diaminobutanoate (PubChem CID 12988385) has the molecular formula C6H14N2O2 and a molecular weight of 146.19 g/mol. Its IUPAC name is ethyl (2S)-2,4-diaminobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2,4-diaminobutanoate
PubChem CID12988385
Molecular FormulaC6H14N2O2
Molecular Weight146.19 g/mol
Exact Mass146.11
IUPAC Nameethyl (2S)-2,4-diaminobutanoate
SMILESCCOC(=O)[C@@H](N)CCN
InChIInChI=1S/C6H14N2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4,7-8H2,1H3/t5-/m0/s1
InChIKeyKKTHQDOMUYGOAS-YFKPBYRVSA-N
XLogP-0.77
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,4-diaminobutanoate?
The IUPAC name of ethyl (2S)-2,4-diaminobutanoate (CID 12988385) is ethyl (2S)-2,4-diaminobutanoate.
What is the SMILES notation for ethyl (2S)-2,4-diaminobutanoate?
The canonical SMILES for ethyl (2S)-2,4-diaminobutanoate is CCOC(=O)[C@@H](N)CCN.
What is the InChIKey of ethyl (2S)-2,4-diaminobutanoate?
The InChIKey is KKTHQDOMUYGOAS-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H14N2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4,7-8H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-2,4-diaminobutanoate?
ethyl (2S)-2,4-diaminobutanoate has a molecular weight of 146.19 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,4-diaminobutanoate is sourced from PubChem (CID 12988385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).