(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid

C13H17NO4 — CID 67327544

IUPAC(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
SMILESCN(C)[C@@](C)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-13(11(15)16,14(2)3)12(17)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)/t13-/m0/s1
InChIKeyKBGRPAQVJJGCOP-ZDUSSCGKSA-N
MW251.28 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid

(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 67327544) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID67327544
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
SMILESCN(C)[C@@](C)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-13(11(15)16,14(2)3)12(17)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)/t13-/m0/s1
InChIKeyKBGRPAQVJJGCOP-ZDUSSCGKSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
CID 151857946
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl N,N-dimethylcarbamate
CID 12963450
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid (CID 67327544) is (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid is CN(C)[C@@](C)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is KBGRPAQVJJGCOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(11(15)16,14(2)3)12(17)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid?
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 67327544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).