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

C12H14ClNO5 — CID 104964349

IUPAC(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)COc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO5/c1-7(15)11(12(17)18)14-10(16)6-19-9-4-2-3-8(13)5-9/h2-5,7,11,15H,6H2,1H3,(H,14,16)(H,17,18)/t7-,11+/m1/s1
InChIKeyXICVILUYHJXYKY-HQJQHLMTSA-N
MW287.70 g/mol
LogP0.67
Rot. Bonds6

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

(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964349) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104964349
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)COc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO5/c1-7(15)11(12(17)18)14-10(16)6-19-9-4-2-3-8(13)5-9/h2-5,7,11,15H,6H2,1H3,(H,14,16)(H,17,18)/t7-,11+/m1/s1
InChIKeyXICVILUYHJXYKY-HQJQHLMTSA-N
XLogP0.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238757
(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964462
(2S,3R)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 94460369
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964843
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
N-[(2R)-1-aminopropan-2-yl]-2-(3-chlorophenoxy)acetamide
CID 104872802
2-(3-chlorophenoxy)-N-(3-oxopentan-2-yl)acetamide
CID 64996994
N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide
CID 113273495
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid (CID 104964349) is (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)COc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is XICVILUYHJXYKY-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-7(15)11(12(17)18)14-10(16)6-19-9-4-2-3-8(13)5-9/h2-5,7,11,15H,6H2,1H3,(H,14,16)(H,17,18)/t7-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 287.70 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).