4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid

C12H15FN2O3 — CID 65228530

IUPAC4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
SMILESCCC(CN)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyXURJDXSLYVSDDC-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.45
Rot. Bonds5

About 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid

4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid (PubChem CID 65228530) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
PubChem CID65228530
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
SMILESCCC(CN)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyXURJDXSLYVSDDC-UHFFFAOYSA-N
XLogP1.45
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
CID 65225321
2-(aminomethyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide
CID 65225936
2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
CID 65228642
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
CID 65225442
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid (CID 65228530) is 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid is CCC(CN)C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid?
The InChIKey is XURJDXSLYVSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid?
4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 65228530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).