4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate

C19H21NO4 — CID 125471458

IUPAC4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
SMILESN[C@H](CC(=O)OCc1ccccc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C19H21NO4/c20-17(13-18(21)24-14-16-9-5-2-6-10-16)19(22)23-12-11-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2/t17-/m1/s1
InChIKeyVFOIUMVYNZLFNP-QGZVFWFLSA-N
MW327.38 g/mol
LogP2.23
Rot. Bonds8

About 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate

4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate (PubChem CID 125471458) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
PubChem CID125471458
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
SMILESN[C@H](CC(=O)OCc1ccccc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C19H21NO4/c20-17(13-18(21)24-14-16-9-5-2-6-10-16)19(22)23-12-11-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2/t17-/m1/s1
InChIKeyVFOIUMVYNZLFNP-QGZVFWFLSA-N
XLogP2.23
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320
(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate
CID 51722874
5-amino-4,7-dioxo-7-phenylmethoxyheptanoic acid
CID 11334957
dibenzyl 3-hydroxypentanedioate
CID 23067924
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
CID 154324470
2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 88766857
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 2,3-diaminopropanoate
CID 19891176
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate?
The IUPAC name of 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate (CID 125471458) is 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate is N[C@H](CC(=O)OCc1ccccc1)C(=O)OCCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate?
The InChIKey is VFOIUMVYNZLFNP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21NO4/c20-17(13-18(21)24-14-16-9-5-2-6-10-16)19(22)23-12-11-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2/t17-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate?
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate has a molecular weight of 327.38 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate is sourced from PubChem (CID 125471458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).