ethyl (2S)-2-amino-4-oxobutanoate

C6H11NO3 — CID 174339605

IUPACethyl (2S)-2-amino-4-oxobutanoate
SMILESCCOC(=O)[C@@H](N)CC=O
InChIInChI=1S/C6H11NO3/c1-2-10-6(9)5(7)3-4-8/h4-5H,2-3,7H2,1H3/t5-/m0/s1
InChIKeyTVHQYMKOEGAKCL-YFKPBYRVSA-N
MW145.16 g/mol
LogP-0.53
Rot. Bonds4

About ethyl (2S)-2-amino-4-oxobutanoate

ethyl (2S)-2-amino-4-oxobutanoate (PubChem CID 174339605) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-oxobutanoate
PubChem CID174339605
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Nameethyl (2S)-2-amino-4-oxobutanoate
SMILESCCOC(=O)[C@@H](N)CC=O
InChIInChI=1S/C6H11NO3/c1-2-10-6(9)5(7)3-4-8/h4-5H,2-3,7H2,1H3/t5-/m0/s1
InChIKeyTVHQYMKOEGAKCL-YFKPBYRVSA-N
XLogP-0.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-5-oxopentanoate
CID 87968678
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
ethyl (2S)-2-amino-3-methoxypropanoate
CID 55285113
3-sulfanylidenebutyl 2-amino-4-oxobutanoate
CID 159510015
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate
CID 141031840
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
2-amino-N-ethyl-4-oxobutanamide
CID 143988292
diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate
CID 125490800
ethyl (2S)-4-oxo-2-triethylsilyloxybutanoate
CID 11448351
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-oxobutanoate?
The IUPAC name of ethyl (2S)-2-amino-4-oxobutanoate (CID 174339605) is ethyl (2S)-2-amino-4-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-amino-4-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-amino-4-oxobutanoate is CCOC(=O)[C@@H](N)CC=O.
What is the InChIKey of ethyl (2S)-2-amino-4-oxobutanoate?
The InChIKey is TVHQYMKOEGAKCL-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO3/c1-2-10-6(9)5(7)3-4-8/h4-5H,2-3,7H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4-oxobutanoate?
ethyl (2S)-2-amino-4-oxobutanoate has a molecular weight of 145.16 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-oxobutanoate is sourced from PubChem (CID 174339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).