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

C13H16FNO4 — CID 81283432

IUPAC2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
SMILESCOc1cc(C(=O)N(CC(=O)O)C(C)C)ccc1F
InChIInChI=1S/C13H16FNO4/c1-8(2)15(7-12(16)17)13(18)9-4-5-10(14)11(6-9)19-3/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyNQLCQTGJNKLQRT-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.77
Rot. Bonds5

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

2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid (PubChem CID 81283432) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
PubChem CID81283432
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
SMILESCOc1cc(C(=O)N(CC(=O)O)C(C)C)ccc1F
InChIInChI=1S/C13H16FNO4/c1-8(2)15(7-12(16)17)13(18)9-4-5-10(14)11(6-9)19-3/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyNQLCQTGJNKLQRT-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
2-[(2-fluoro-6-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 65434755
2-[(4-fluoro-3-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 81283722
3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 60831904
N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
CID 80665485
ethyl 2-[(3-fluoro-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61022662
2-[cyclopropylmethyl-(4-fluoro-3-methoxybenzoyl)amino]acetic acid
CID 81283290
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
CID 119954510
N-(2-aminoethyl)-3-methoxy-4-methyl-N-propan-2-ylbenzamide
CID 61350677
methyl 2-[(4-amino-3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 104782581

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid (CID 81283432) is 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid is COc1cc(C(=O)N(CC(=O)O)C(C)C)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid?
The InChIKey is NQLCQTGJNKLQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-8(2)15(7-12(16)17)13(18)9-4-5-10(14)11(6-9)19-3/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid?
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid has a molecular weight of 269.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 81283432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).