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

C13H17FN2O3 — CID 61180473

IUPAC3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
SMILESCC(C)C[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-7(2)5-10(15)12(17)16-11-6-8(13(18)19)3-4-9(11)14/h3-4,6-7,10H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyUIYDUCMFSSOIGX-JTQLQIEISA-N
MW268.29 g/mol
LogP1.84
Rot. Bonds5

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

3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid (PubChem CID 61180473) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
PubChem CID61180473
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
SMILESCC(C)C[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-7(2)5-10(15)12(17)16-11-6-8(13(18)19)3-4-9(11)14/h3-4,6-7,10H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyUIYDUCMFSSOIGX-JTQLQIEISA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzamide
CID 104902798
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513
4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120688320
(2R)-2-amino-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4-methylpentanamide
CID 104902971
3-[(2-amino-4-methylpentanoyl)amino]-5-fluoro-4-methylbenzamide
CID 43713949
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
CID 63000374
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide
CID 119711747
5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
CID 61162411
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
CID 65225321
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,4-dimethylbenzamide
CID 61179907
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid (CID 61180473) is 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid is CC(C)C[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid?
The InChIKey is UIYDUCMFSSOIGX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-7(2)5-10(15)12(17)16-11-6-8(13(18)19)3-4-9(11)14/h3-4,6-7,10H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid?
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 61180473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).