[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate

C11H12ClNO4 — CID 88741572

IUPAC[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate
SMILESC[C@@H](N)C(=O)OC(=O)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO4/c1-6(13)10(15)17-11(16)9(14)7-2-4-8(12)5-3-7/h2-6,9,14H,13H2,1H3/t6-,9+/m1/s1
InChIKeyMGOLIRZXRDSHIA-MUWHJKNJSA-N
MW257.67 g/mol
LogP0.79
Rot. Bonds3

About [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate

[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate (PubChem CID 88741572) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate
PubChem CID88741572
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate
SMILESC[C@@H](N)C(=O)OC(=O)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO4/c1-6(13)10(15)17-11(16)9(14)7-2-4-8(12)5-3-7/h2-6,9,14H,13H2,1H3/t6-,9+/m1/s1
InChIKeyMGOLIRZXRDSHIA-MUWHJKNJSA-N
XLogP0.79
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2S)-2-aminopropanoate
CID 88742822
(2S)-2-aminopropanoic acid;2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 70537702
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
(2R)-2-(4-chlorophenyl)-2-hydroxyacetamide
CID 69300221
[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
CID 54111393
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
(2-hydroxy-2-phenylacetyl) 2-hydroxy-2-phenylacetate
CID 14706693
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate?
The IUPAC name of [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate (CID 88741572) is [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate is C[C@@H](N)C(=O)OC(=O)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate?
The InChIKey is MGOLIRZXRDSHIA-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-6(13)10(15)17-11(16)9(14)7-2-4-8(12)5-3-7/h2-6,9,14H,13H2,1H3/t6-,9+/m1/s1.
What are the key properties of [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate?
[(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate has a molecular weight of 257.67 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)-2-hydroxyacetyl] (2R)-2-aminopropanoate is sourced from PubChem (CID 88741572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).