3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate

C21H26N2O4 — CID 102375553

IUPAC3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate
SMILESCCOC(=O)[C@](N)(Cc1ccc(N(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O4/c1-4-26-19(24)21(22,14-16-10-12-18(13-11-16)23(2)3)20(25)27-15-17-8-6-5-7-9-17/h5-13H,4,14-15,22H2,1-3H3/t21-/m1/s1
InChIKeyNZZGRJKCINGNCJ-OAQYLSRUSA-N
MW370.45 g/mol
LogP2.30
Rot. Bonds8

About 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate

3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate (PubChem CID 102375553) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate
PubChem CID102375553
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate
SMILESCCOC(=O)[C@](N)(Cc1ccc(N(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O4/c1-4-26-19(24)21(22,14-16-10-12-18(13-11-16)23(2)3)20(25)27-15-17-8-6-5-7-9-17/h5-13H,4,14-15,22H2,1-3H3/t21-/m1/s1
InChIKeyNZZGRJKCINGNCJ-OAQYLSRUSA-N
XLogP2.30
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174531027
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
ethyl 2-amino-2-benzylbutanoate
CID 10857051
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate (CID 102375553) is 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate is CCOC(=O)[C@](N)(Cc1ccc(N(C)C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate?
The InChIKey is NZZGRJKCINGNCJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-26-19(24)21(22,14-16-10-12-18(13-11-16)23(2)3)20(25)27-15-17-8-6-5-7-9-17/h5-13H,4,14-15,22H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate?
3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate has a molecular weight of 370.45 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate is sourced from PubChem (CID 102375553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).