ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate

C6H12O3 — CID 25241073

IUPACethyl (2S,3S)-2-deuterio-3-hydroxybutanoate
SMILES[2H][C@H](C(=O)OCC)[C@H](C)O
InChIInChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1/i4D/t4-,5-
InChIKeyOMSUIQOIVADKIM-XXCXWKQOSA-N
MW133.17 g/mol
LogP0.32
Rot. Bonds3

About ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate

ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate (PubChem CID 25241073) has the molecular formula C6H12O3 and a molecular weight of 133.17 g/mol. Its IUPAC name is ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-deuterio-3-hydroxybutanoate
PubChem CID25241073
Molecular FormulaC6H12O3
Molecular Weight133.17 g/mol
Exact Mass133.08
IUPAC Nameethyl (2S,3S)-2-deuterio-3-hydroxybutanoate
SMILES[2H][C@H](C(=O)OCC)[C@H](C)O
InChIInChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1/i4D/t4-,5-
InChIKeyOMSUIQOIVADKIM-XXCXWKQOSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
bis(butan-2-ol);ethyl acetate
CID 139558654
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl 3-hydroxybutanoate;hexanedioic acid
CID 175499749
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
ethyl 5-amino-4-oxohexanoate
CID 76602913

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate?
The IUPAC name of ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate (CID 25241073) is ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate.
What is the SMILES notation for ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate?
The canonical SMILES for ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate is [2H][C@H](C(=O)OCC)[C@H](C)O.
What is the InChIKey of ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate?
The InChIKey is OMSUIQOIVADKIM-XXCXWKQOSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1/i4D/t4-,5-.
What are the key properties of ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate?
ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate has a molecular weight of 133.17 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate is sourced from PubChem (CID 25241073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).