2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate

C14H21NO3 — CID 106448098

IUPAC2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate
SMILESCC(C)COCCOC(=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-11(2)10-17-8-9-18-14(16)13(15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/t13-/m0/s1
InChIKeyYUICMERDHAUNQQ-ZDUSSCGKSA-N
MW251.33 g/mol
LogP1.90
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate

2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate (PubChem CID 106448098) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate
PubChem CID106448098
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate
SMILESCC(C)COCCOC(=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-11(2)10-17-8-9-18-14(16)13(15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/t13-/m0/s1
InChIKeyYUICMERDHAUNQQ-ZDUSSCGKSA-N
XLogP1.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
2-ethoxyethyl 2-amino-2-phenylacetate
CID 61278418
2-propoxyethyl 2-amino-2-phenylacetate
CID 55234460
2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
(2S)-2-amino-N-(2-methylpropoxy)-2-phenylacetamide
CID 104898288
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
2-cyclopropylethyl (2S)-2-amino-2-phenylacetate
CID 106202488
3-amino-2-methyl-N-[3-(2-methylpropoxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119693609
2-[2-(2-methylpropoxy)ethoxy]-1-phenylpropan-1-ol
CID 106448681
2-(2-methylpropoxy)ethyl 2-(2-aminophenyl)acetate
CID 106448277
2-(2-methylpropoxy)ethyl (2R)-2-amino-3,3-dimethylbutanoate
CID 106448215

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate?
The IUPAC name of 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate (CID 106448098) is 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate is CC(C)COCCOC(=O)[C@@H](N)c1ccccc1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate?
The InChIKey is YUICMERDHAUNQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(2)10-17-8-9-18-14(16)13(15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate?
2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate has a molecular weight of 251.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate is sourced from PubChem (CID 106448098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).