3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid

C12H12FNO5 — CID 82324752

IUPAC3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)C(=O)c1ccccc1F
InChIInChI=1S/C12H12FNO5/c13-9-4-2-1-3-8(9)12(19)14(7-11(17)18)6-5-10(15)16/h1-4H,5-7H2,(H,15,16)(H,17,18)
InChIKeyBRSQWDMSADVPNW-UHFFFAOYSA-N
MW269.23 g/mol
LogP0.83
Rot. Bonds6

About 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid

3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid (PubChem CID 82324752) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid
PubChem CID82324752
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)C(=O)c1ccccc1F
InChIInChI=1S/C12H12FNO5/c13-9-4-2-1-3-8(9)12(19)14(7-11(17)18)6-5-10(15)16/h1-4H,5-7H2,(H,15,16)(H,17,18)
InChIKeyBRSQWDMSADVPNW-UHFFFAOYSA-N
XLogP0.83
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82324750
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586
3-[3-(dimethylamino)propyl-(2-fluorobenzoyl)amino]propanoic acid
CID 82324770
2-[(2-fluorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990578
3-[carboxymethyl-(2-methoxybenzoyl)amino]propanoic acid
CID 82324907
3-[cyclopropyl-(2-fluorobenzoyl)amino]propanoic acid
CID 54926357
2-fluoro-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 61046623
methyl 2-[(2-fluorobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953294
3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324584
2-[ethyl-[2-[(2-fluorobenzoyl)amino]acetyl]amino]acetic acid
CID 61021393
2-[ethyl-(3-fluoro-2-methylbenzoyl)amino]acetic acid
CID 122107483
3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid
CID 82321614

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid (CID 82324752) is 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid is O=C(O)CCN(CC(=O)O)C(=O)c1ccccc1F.
What is the InChIKey of 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid?
The InChIKey is BRSQWDMSADVPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c13-9-4-2-1-3-8(9)12(19)14(7-11(17)18)6-5-10(15)16/h1-4H,5-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid?
3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid has a molecular weight of 269.23 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 82324752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).