(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid

C13H15F2NO4 — CID 97234306

IUPAC(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)N[C@H](C)C(=O)O)cc(C)c1OC(F)F
InChIInChI=1S/C13H15F2NO4/c1-6-4-9(11(17)16-8(3)12(18)19)5-7(2)10(6)20-13(14)15/h4-5,8,13H,1-3H3,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyCDSQZGNKADICPE-MRVPVSSYSA-N
MW287.26 g/mol
LogP2.11
Rot. Bonds5

About (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid

(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid (PubChem CID 97234306) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid
PubChem CID97234306
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)N[C@H](C)C(=O)O)cc(C)c1OC(F)F
InChIInChI=1S/C13H15F2NO4/c1-6-4-9(11(17)16-8(3)12(18)19)5-7(2)10(6)20-13(14)15/h4-5,8,13H,1-3H3,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyCDSQZGNKADICPE-MRVPVSSYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethanone
CID 131525563
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]amino]propanoic acid
CID 119349055
3-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249228
N-(3-aminobutyl)-4-(difluoromethoxy)-3,5-dimethylbenzamide
CID 119499066
2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547967
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
N-(1-aminohexan-2-yl)-4-(difluoromethoxy)-3,5-dimethylbenzamide;hydrochloride
CID 119668248
(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119238118
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(difluoromethoxy)-3,5-dimethylbenzamide;hydrochloride
CID 119608553
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241468

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid (CID 97234306) is (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid is Cc1cc(C(=O)N[C@H](C)C(=O)O)cc(C)c1OC(F)F.
What is the InChIKey of (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid?
The InChIKey is CDSQZGNKADICPE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-6-4-9(11(17)16-8(3)12(18)19)5-7(2)10(6)20-13(14)15/h4-5,8,13H,1-3H3,(H,16,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid?
(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid has a molecular weight of 287.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 97234306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).