ethyl (2S,3R)-2-amino-3-hydroxybutanoate

C6H13NO3 — CID 2763097

IUPACethyl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](C)O
InChIInChI=1S/C6H13NO3/c1-3-10-6(9)5(7)4(2)8/h4-5,8H,3,7H2,1-2H3/t4-,5+/m1/s1
InChIKeyJNTDLWHHJMGLGD-UHNVWZDZSA-N
MW147.17 g/mol
LogP-0.74
Rot. Bonds3

About ethyl (2S,3R)-2-amino-3-hydroxybutanoate

ethyl (2S,3R)-2-amino-3-hydroxybutanoate (PubChem CID 2763097) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is ethyl (2S,3R)-2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-amino-3-hydroxybutanoate
PubChem CID2763097
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Nameethyl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](C)O
InChIInChI=1S/C6H13NO3/c1-3-10-6(9)5(7)4(2)8/h4-5,8H,3,7H2,1-2H3/t4-,5+/m1/s1
InChIKeyJNTDLWHHJMGLGD-UHNVWZDZSA-N
XLogP-0.74
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-Threonine
CID 6288
Allothreonine, L-
CID 99289
2-Amino-3-hydroxybutanoic acid
CID 205
(2S,3R)-2-ammonio-3-hydroxybutanoate
CID 6971019
D-Threonine
CID 69435
O-(2-aminoethyl)-L-serine
CID 160555
O-Acetyl-L-serine
CID 99478
D-Allothreonine
CID 90624
DL-Threonine
CID 17757244
(2S,3S)-2-ammonio-3-hydroxybutanoate
CID 6995276
O-Methylthreonine
CID 2724875
3-Hydroxynorvaline
CID 65097

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-amino-3-hydroxybutanoate?
The IUPAC name of ethyl (2S,3R)-2-amino-3-hydroxybutanoate (CID 2763097) is ethyl (2S,3R)-2-amino-3-hydroxybutanoate.
What is the SMILES notation for ethyl (2S,3R)-2-amino-3-hydroxybutanoate?
The canonical SMILES for ethyl (2S,3R)-2-amino-3-hydroxybutanoate is CCOC(=O)[C@@H](N)[C@@H](C)O.
What is the InChIKey of ethyl (2S,3R)-2-amino-3-hydroxybutanoate?
The InChIKey is JNTDLWHHJMGLGD-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H13NO3/c1-3-10-6(9)5(7)4(2)8/h4-5,8H,3,7H2,1-2H3/t4-,5+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-amino-3-hydroxybutanoate?
ethyl (2S,3R)-2-amino-3-hydroxybutanoate has a molecular weight of 147.17 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-amino-3-hydroxybutanoate is sourced from PubChem (CID 2763097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).