(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid

C13H14N2O5 — CID 104965105

IUPAC(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)COc1ccccc1C#N)C(=O)O
InChIInChI=1S/C13H14N2O5/c1-8(16)12(13(18)19)15-11(17)7-20-10-5-3-2-4-9(10)6-14/h2-5,8,12,16H,7H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1
InChIKeyRWBWDZBYTIKILJ-PELKAZGASA-N
MW278.26 g/mol
LogP-0.11
Rot. Bonds6

About (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104965105) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104965105
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)COc1ccccc1C#N)C(=O)O
InChIInChI=1S/C13H14N2O5/c1-8(16)12(13(18)19)15-11(17)7-20-10-5-3-2-4-9(10)6-14/h2-5,8,12,16H,7H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1
InChIKeyRWBWDZBYTIKILJ-PELKAZGASA-N
XLogP-0.11
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 43238739
2-(2-cyanophenoxy)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2706739
2-(2-cyanophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 24691899
2-(2-cyanophenoxy)-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 115636054
2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43091829
2-(2-cyanophenoxy)-N-[1-(dimethylamino)propan-2-yl]acetamide
CID 82937600
(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964954
2-(2-cyanophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2562613
2-(2-cyanophenoxy)-N-(1-ethoxypropan-2-yl)acetamide
CID 47903365
2-(2-cyanophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7742348
2-(2-cyanophenoxy)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 8500487
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid (CID 104965105) is (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)COc1ccccc1C#N)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is RWBWDZBYTIKILJ-PELKAZGASA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8(16)12(13(18)19)15-11(17)7-20-10-5-3-2-4-9(10)6-14/h2-5,8,12,16H,7H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 278.26 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).