(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid

C12H13F2NO4 — CID 90981057

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
SMILESCOC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C12H13F2NO4/c1-19-6-10(12(17)18)15-11(16)4-7-2-8(13)5-9(14)3-7/h2-3,5,10H,4,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyQBELMULPVTUMMZ-JTQLQIEISA-N
MW273.23 g/mol
LogP0.72
Rot. Bonds6

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid (PubChem CID 90981057) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
PubChem CID90981057
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
SMILESCOC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C12H13F2NO4/c1-19-6-10(12(17)18)15-11(16)4-7-2-8(13)5-9(14)3-7/h2-3,5,10H,4,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyQBELMULPVTUMMZ-JTQLQIEISA-N
XLogP0.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid with MolForge

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 81077193
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077351
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 87479201
(2S)-3-methoxy-2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 89002715
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077110
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
CID 68605004
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-methoxypropanoic acid
CID 81085011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid (CID 90981057) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid is COC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid?
The InChIKey is QBELMULPVTUMMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-19-6-10(12(17)18)15-11(16)4-7-2-8(13)5-9(14)3-7/h2-3,5,10H,4,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid has a molecular weight of 273.23 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 90981057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).