2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid

C15H19F2NO5 — CID 119954510

IUPAC2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C15H19F2NO5/c1-4-9(2)18(8-13(19)20)14(21)10-5-6-11(23-15(16)17)12(7-10)22-3/h5-7,9,15H,4,8H2,1-3H3,(H,19,20)
InChIKeyGJFOSWHVASQMPS-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.62
Rot. Bonds8

About 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid

2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid (PubChem CID 119954510) has the molecular formula C15H19F2NO5 and a molecular weight of 331.31 g/mol. Its IUPAC name is 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
PubChem CID119954510
Molecular FormulaC15H19F2NO5
Molecular Weight331.31 g/mol
Exact Mass331.12
IUPAC Name2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C15H19F2NO5/c1-4-9(2)18(8-13(19)20)14(21)10-5-6-11(23-15(16)17)12(7-10)22-3/h5-7,9,15H,4,8H2,1-3H3,(H,19,20)
InChIKeyGJFOSWHVASQMPS-UHFFFAOYSA-N
XLogP2.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid
CID 119954727
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid
CID 119204959
2-[butan-2-yl-(3-cyclopentyloxy-4-methoxybenzoyl)amino]acetic acid
CID 120529887
2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 119955341
2-[[3-(difluoromethoxy)-4-methoxybenzoyl]-methylamino]acetic acid
CID 119171808
N-(1-aminopropan-2-yl)-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide;hydrochloride
CID 119584895
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005
4-(difluoromethoxy)-3-methoxy-N-propylbenzamide
CID 78768368

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid (CID 119954510) is 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid?
The InChIKey is GJFOSWHVASQMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO5/c1-4-9(2)18(8-13(19)20)14(21)10-5-6-11(23-15(16)17)12(7-10)22-3/h5-7,9,15H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid?
2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid has a molecular weight of 331.31 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid is sourced from PubChem (CID 119954510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).