(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid

C12H14ClNO5 — CID 107822042

IUPAC(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1cccc(Cl)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14ClNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyMFALQGAEJBWJKV-JTQLQIEISA-N
MW287.70 g/mol
LogP0.67
Rot. Bonds7

About (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822042) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107822042
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1cccc(Cl)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14ClNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyMFALQGAEJBWJKV-JTQLQIEISA-N
XLogP0.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004878
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822223
(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964349
2-[[2-(2-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61242926
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822760
(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid (CID 107822042) is (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid is O=C(COc1cccc(Cl)c1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is MFALQGAEJBWJKV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 287.70 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).