ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate

C6H10ClNO4 — CID 101037342

IUPACethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate
SMILESCCOC(=O)[C@H](O)[C@H](Cl)C(N)=O
InChIInChI=1S/C6H10ClNO4/c1-2-12-6(11)4(9)3(7)5(8)10/h3-4,9H,2H2,1H3,(H2,8,10)/t3-,4+/m0/s1
InChIKeyGKNKTZFCIZPAJZ-IUYQGCFVSA-N
MW195.60 g/mol
LogP-1.00
Rot. Bonds4

About ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate

ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate (PubChem CID 101037342) has the molecular formula C6H10ClNO4 and a molecular weight of 195.60 g/mol. Its IUPAC name is ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate
PubChem CID101037342
Molecular FormulaC6H10ClNO4
Molecular Weight195.60 g/mol
Exact Mass195.03
IUPAC Nameethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate
SMILESCCOC(=O)[C@H](O)[C@H](Cl)C(N)=O
InChIInChI=1S/C6H10ClNO4/c1-2-12-6(11)4(9)3(7)5(8)10/h3-4,9H,2H2,1H3,(H2,8,10)/t3-,4+/m0/s1
InChIKeyGKNKTZFCIZPAJZ-IUYQGCFVSA-N
XLogP-1.00
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
chloroform;ethyl acetate
CID 173321498
ethyl (2S,3S)-3-chloro-2-hydroxynonanoate
CID 10421641
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
ethyl 3-bromo-2-hydroxypentanoate
CID 11096261
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate?
The IUPAC name of ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate (CID 101037342) is ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate?
The canonical SMILES for ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate is CCOC(=O)[C@H](O)[C@H](Cl)C(N)=O.
What is the InChIKey of ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate?
The InChIKey is GKNKTZFCIZPAJZ-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H10ClNO4/c1-2-12-6(11)4(9)3(7)5(8)10/h3-4,9H,2H2,1H3,(H2,8,10)/t3-,4+/m0/s1.
What are the key properties of ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate?
ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate has a molecular weight of 195.60 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 101037342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).