(2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid

C16H15Cl2NO4 — CID 172833288

IUPAC(2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)N(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2NO4/c1-10(20)15(16(21)22)19(13-6-2-11(17)3-7-13)23-14-8-4-12(18)5-9-14/h2-10,15,20H,1H3,(H,21,22)/t10-,15+/m1/s1
InChIKeyVUNMIYATADYYRP-BMIGLBTASA-N
MW356.21 g/mol
LogP3.63
Rot. Bonds6

About (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid

(2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid (PubChem CID 172833288) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid
PubChem CID172833288
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name(2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)N(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2NO4/c1-10(20)15(16(21)22)19(13-6-2-11(17)3-7-13)23-14-8-4-12(18)5-9-14/h2-10,15,20H,1H3,(H,21,22)/t10-,15+/m1/s1
InChIKeyVUNMIYATADYYRP-BMIGLBTASA-N
XLogP3.63
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
5-[acetyl-(4-chlorophenoxy)amino]-2-hydroxybenzoic acid
CID 20566407
3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 68546798
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
[1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium
CID 175129582
(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964891
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane
CID 143461733
(4-chlorophenyl) 3,4-dimethylpentanoate
CID 123230696
N-(4-chlorophenyl)-2-methyl-N-phenylpropanamide
CID 138899896

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid (CID 172833288) is (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid is C[C@@H](O)[C@@H](C(=O)O)N(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid?
The InChIKey is VUNMIYATADYYRP-BMIGLBTASA-N. The full InChI is InChI=1S/C16H15Cl2NO4/c1-10(20)15(16(21)22)19(13-6-2-11(17)3-7-13)23-14-8-4-12(18)5-9-14/h2-10,15,20H,1H3,(H,21,22)/t10-,15+/m1/s1.
What are the key properties of (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid?
(2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid has a molecular weight of 356.21 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 172833288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).