ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate

C18H20ClNO3 — CID 11359547

IUPACethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)C(Nc1ccccc1O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3/c1-3-23-18(22)12(2)17(13-8-10-14(19)11-9-13)20-15-6-4-5-7-16(15)21/h4-12,17,20-21H,3H2,1-2H3/t12-,17?/m0/s1
InChIKeyLXDIRZMNABCQFA-WHUIICBVSA-N
MW333.82 g/mol
LogP4.40
Rot. Bonds6

About ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate

ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate (PubChem CID 11359547) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate
PubChem CID11359547
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Nameethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)C(Nc1ccccc1O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3/c1-3-23-18(22)12(2)17(13-8-10-14(19)11-9-13)20-15-6-4-5-7-16(15)21/h4-12,17,20-21H,3H2,1-2H3/t12-,17?/m0/s1
InChIKeyLXDIRZMNABCQFA-WHUIICBVSA-N
XLogP4.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate
CID 11315038
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
ethyl 2-(2-hydroxyanilino)-3-nitropropanoate
CID 134811536
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate (CID 11359547) is ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate is CCOC(=O)[C@@H](C)C(Nc1ccccc1O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate?
The InChIKey is LXDIRZMNABCQFA-WHUIICBVSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-3-23-18(22)12(2)17(13-8-10-14(19)11-9-13)20-15-6-4-5-7-16(15)21/h4-12,17,20-21H,3H2,1-2H3/t12-,17?/m0/s1.
What are the key properties of ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate?
ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate has a molecular weight of 333.82 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate is sourced from PubChem (CID 11359547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).