2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid

C16H19F2NO5 — CID 120548357

IUPAC2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C16H19F2NO5/c1-9(24-11-4-5-12(17)13(18)7-11)15(20)19-14(16(21)22)10-3-2-6-23-8-10/h4-5,7,9-10,14H,2-3,6,8H2,1H3,(H,19,20)(H,21,22)
InChIKeySXJKADDEZGULGK-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.73
Rot. Bonds6

About 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid

2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548357) has the molecular formula C16H19F2NO5 and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid
PubChem CID120548357
Molecular FormulaC16H19F2NO5
Molecular Weight343.33 g/mol
Exact Mass343.12
IUPAC Name2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C16H19F2NO5/c1-9(24-11-4-5-12(17)13(18)7-11)15(20)19-14(16(21)22)10-3-2-6-23-8-10/h4-5,7,9-10,14H,2-3,6,8H2,1H3,(H,19,20)(H,21,22)
InChIKeySXJKADDEZGULGK-UHFFFAOYSA-N
XLogP1.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxypropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120549024
2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid
CID 119225124
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547485
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547967
2-cyclopropyl-2-[2-(4-methoxyphenoxy)propanoylamino]acetic acid
CID 62696487
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690226
2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549072
4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229245
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547601

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid (CID 120548357) is 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid is CC(Oc1ccc(F)c(F)c1)C(=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid?
The InChIKey is SXJKADDEZGULGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO5/c1-9(24-11-4-5-12(17)13(18)7-11)15(20)19-14(16(21)22)10-3-2-6-23-8-10/h4-5,7,9-10,14H,2-3,6,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid?
2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid has a molecular weight of 343.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).