3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid

C14H19NO4 — CID 164810275

IUPAC3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid
SMILES[2H]C([2H])([2H])[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)OCC
InChIInChI=1S/C14H19NO4/c1-3-19-14(18)10(2)15-12(13(16)17)9-11-7-5-4-6-8-11/h4-8,10,12,15H,3,9H2,1-2H3,(H,16,17)/t10-,12?/m0/s1/i2D3
InChIKeyYJTOAEGFIYLMSY-WHIALDDFSA-N
MW268.33 g/mol
LogP1.22
Rot. Bonds8

About 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid

3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid (PubChem CID 164810275) has the molecular formula C14H19NO4 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid
PubChem CID164810275
Molecular FormulaC14H19NO4
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid
SMILES[2H]C([2H])([2H])[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)OCC
InChIInChI=1S/C14H19NO4/c1-3-19-14(18)10(2)15-12(13(16)17)9-11-7-5-4-6-8-11/h4-8,10,12,15H,3,9H2,1-2H3,(H,16,17)/t10-,12?/m0/s1/i2D3
InChIKeyYJTOAEGFIYLMSY-WHIALDDFSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
ethyl 2-(1-phenylbutan-2-ylamino)propanoate
CID 79008142
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid (CID 164810275) is 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid is [2H]C([2H])([2H])[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)OCC.
What is the InChIKey of 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is YJTOAEGFIYLMSY-WHIALDDFSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-19-14(18)10(2)15-12(13(16)17)9-11-7-5-4-6-8-11/h4-8,10,12,15H,3,9H2,1-2H3,(H,16,17)/t10-,12?/m0/s1/i2D3.
What are the key properties of 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid?
3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 164810275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).