4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid

C11H13FN2O3 — CID 79023474

IUPAC4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
SMILESCC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H13FN2O3/c1-2-8(13)10(15)14-9-4-3-6(11(16)17)5-7(9)12/h3-5,8H,2,13H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyHGEKCHGJGSGYIY-QMMMGPOBSA-N
MW240.23 g/mol
LogP1.20
Rot. Bonds4

About 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid

4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid (PubChem CID 79023474) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
PubChem CID79023474
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
SMILESCC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H13FN2O3/c1-2-8(13)10(15)14-9-4-3-6(11(16)17)5-7(9)12/h3-5,8H,2,13H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyHGEKCHGJGSGYIY-QMMMGPOBSA-N
XLogP1.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
CID 65228530
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid (CID 79023474) is 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid is CC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid?
The InChIKey is HGEKCHGJGSGYIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-2-8(13)10(15)14-9-4-3-6(11(16)17)5-7(9)12/h3-5,8H,2,13H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid?
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 79023474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).