(2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid

C11H12FNO4 — CID 22792267

IUPAC(2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid
SMILES[2H][C@](CF)(NC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H12FNO4/c12-6-8(10(14)15)13-9(11(16)17)7-4-2-1-3-5-7/h1-5,8-9,13H,6H2,(H,14,15)(H,16,17)/t8-,9?/m1/s1/i8D
InChIKeyJPYWAEBCSIIVOT-YAPRNWOSSA-N
MW242.22 g/mol
LogP0.82
Rot. Bonds6

About (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid

(2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid (PubChem CID 22792267) has the molecular formula C11H12FNO4 and a molecular weight of 242.22 g/mol. Its IUPAC name is (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid
PubChem CID22792267
Molecular FormulaC11H12FNO4
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name(2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid
SMILES[2H][C@](CF)(NC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H12FNO4/c12-6-8(10(14)15)13-9(11(16)17)7-4-2-1-3-5-7/h1-5,8-9,13H,6H2,(H,14,15)(H,16,17)/t8-,9?/m1/s1/i8D
InChIKeyJPYWAEBCSIIVOT-YAPRNWOSSA-N
XLogP0.82
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 80695440
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(2R)-2-phenyl-2-(phosphonomethylamino)acetic acid
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2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid
CID 62901018
2-[1-(dimethylamino)propan-2-ylamino]-2-phenylacetic acid
CID 103260843
(2R)-2-anilino-2-phenylacetic acid
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2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2-phenylacetic acid
CID 55036307
(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
CID 113364436
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-phenylacetic acid
CID 62109514
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
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(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid?
The IUPAC name of (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid (CID 22792267) is (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid.
What is the SMILES notation for (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid?
The canonical SMILES for (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid is [2H][C@](CF)(NC(C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid?
The InChIKey is JPYWAEBCSIIVOT-YAPRNWOSSA-N. The full InChI is InChI=1S/C11H12FNO4/c12-6-8(10(14)15)13-9(11(16)17)7-4-2-1-3-5-7/h1-5,8-9,13H,6H2,(H,14,15)(H,16,17)/t8-,9?/m1/s1/i8D.
What are the key properties of (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid?
(2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid has a molecular weight of 242.22 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[carboxy(phenyl)methyl]amino]-2-deuterio-3-fluoropropanoic acid is sourced from PubChem (CID 22792267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).