(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid

C12H13F2NO5 — CID 119238118

IUPAC(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid
SMILESCOc1cccc(C(=O)N[C@@H](C)C(=O)O)c1OC(F)F
InChIInChI=1S/C12H13F2NO5/c1-6(11(17)18)15-10(16)7-4-3-5-8(19-2)9(7)20-12(13)14/h3-6,12H,1-2H3,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyXDZWGEYIFGJQPU-LURJTMIESA-N
MW289.23 g/mol
LogP1.50
Rot. Bonds6

About (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid

(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid (PubChem CID 119238118) has the molecular formula C12H13F2NO5 and a molecular weight of 289.23 g/mol. Its IUPAC name is (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid
PubChem CID119238118
Molecular FormulaC12H13F2NO5
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid
SMILESCOc1cccc(C(=O)N[C@@H](C)C(=O)O)c1OC(F)F
InChIInChI=1S/C12H13F2NO5/c1-6(11(17)18)15-10(16)7-4-3-5-8(19-2)9(7)20-12(13)14/h3-6,12H,1-2H3,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyXDZWGEYIFGJQPU-LURJTMIESA-N
XLogP1.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethoxy)-3-methoxy-N-(1-phenylethyl)benzamide
CID 51147641
2-(difluoromethoxy)-3-methoxy-N-(2-methylpropyl)benzamide
CID 134059564
2-(difluoromethoxy)-N-[1-(3,4-difluorophenyl)ethyl]-3-methoxybenzamide
CID 51150833
(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695489
2-(difluoromethoxy)-3-methoxy-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]benzamide
CID 55962117
N-benzyl-2-(difluoromethoxy)-3-methoxybenzamide
CID 51147930
2-(difluoromethoxy)-3-methoxy-N-[2-(methylamino)propyl]benzamide
CID 120828025
N-[4-(4-bromophenyl)butan-2-yl]-2-(difluoromethoxy)-3-methoxybenzamide
CID 60566470
2-(difluoromethoxy)-3-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 51143674
5-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]pentanoic acid
CID 119234605
2-(difluoromethoxy)-3-methoxy-N-naphthalen-1-ylbenzamide
CID 112762767
2-(difluoromethoxy)-3-methoxy-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 134030653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid (CID 119238118) is (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid is COc1cccc(C(=O)N[C@@H](C)C(=O)O)c1OC(F)F.
What is the InChIKey of (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid?
The InChIKey is XDZWGEYIFGJQPU-LURJTMIESA-N. The full InChI is InChI=1S/C12H13F2NO5/c1-6(11(17)18)15-10(16)7-4-3-5-8(19-2)9(7)20-12(13)14/h3-6,12H,1-2H3,(H,15,16)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid?
(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid has a molecular weight of 289.23 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 119238118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).