2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid

C14H19F2NO4 — CID 65056950

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(C)C)cc1OC(F)F
InChIInChI=1S/C14H19F2NO4/c1-9(2)17(8-13(18)19)7-10-4-5-11(20-3)12(6-10)21-14(15)16/h4-6,9,14H,7-8H2,1-3H3,(H,18,19)
InChIKeyONECEHQCPYRAKX-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.59
Rot. Bonds8

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid (PubChem CID 65056950) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
PubChem CID65056950
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(C)C)cc1OC(F)F
InChIInChI=1S/C14H19F2NO4/c1-9(2)17(8-13(18)19)7-10-4-5-11(20-3)12(6-10)21-14(15)16/h4-6,9,14H,7-8H2,1-3H3,(H,18,19)
InChIKeyONECEHQCPYRAKX-UHFFFAOYSA-N
XLogP2.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043863
2-[[3-(difluoromethoxy)-4-methoxybenzoyl]-methylamino]acetic acid
CID 119171808
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
(2S)-2-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-3-phenylpropanamide
CID 119285861
2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 65056699
N-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55619064
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid (CID 65056950) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid is COc1ccc(CN(CC(=O)O)C(C)C)cc1OC(F)F.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid?
The InChIKey is ONECEHQCPYRAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4/c1-9(2)17(8-13(18)19)7-10-4-5-11(20-3)12(6-10)21-14(15)16/h4-6,9,14H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid has a molecular weight of 303.31 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 65056950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).