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

C13H18FNO3 — CID 60839990

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(C)C)cc1F
InChIInChI=1S/C13H18FNO3/c1-9(2)15(8-13(16)17)7-10-4-5-12(18-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyOBFCMLZZJLTERF-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.13
Rot. Bonds6

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

2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 60839990) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID60839990
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(C)C)cc1F
InChIInChI=1S/C13H18FNO3/c1-9(2)15(8-13(16)17)7-10-4-5-12(18-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyOBFCMLZZJLTERF-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 65056699
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
(2R)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanamide
CID 8912011
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
CID 43332376
2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043863
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid (CID 60839990) is 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid is COc1ccc(CN(CC(=O)O)C(C)C)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is OBFCMLZZJLTERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(2)15(8-13(16)17)7-10-4-5-12(18-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 255.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).