2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid

C15H20FN3O4 — CID 122126472

IUPAC2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)Nc1cc(C(N)=O)ccc1F)C(=O)O
InChIInChI=1S/C15H20FN3O4/c1-8(2)5-10(14(21)22)7-18-15(23)19-12-6-9(13(17)20)3-4-11(12)16/h3-4,6,8,10H,5,7H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23)
InChIKeyPFVPAQNURQSBPH-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.79
Rot. Bonds7

About 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid

2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid (PubChem CID 122126472) has the molecular formula C15H20FN3O4 and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
PubChem CID122126472
Molecular FormulaC15H20FN3O4
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Name2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)Nc1cc(C(N)=O)ccc1F)C(=O)O
InChIInChI=1S/C15H20FN3O4/c1-8(2)5-10(14(21)22)7-18-15(23)19-12-6-9(13(17)20)3-4-11(12)16/h3-4,6,8,10H,5,7H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23)
InChIKeyPFVPAQNURQSBPH-UHFFFAOYSA-N
XLogP1.79
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzamide
CID 104902798
2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 81281262
2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 122126467
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
2-[[(5-carbamoylpyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119253750
1-(5-chloro-2-fluorophenyl)-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
CID 111521056
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
3-[(2-aminoacetyl)amino]-4-fluorobenzamide
CID 43706066
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride
CID 119727619
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide
CID 115431791
3-acetamido-4-fluoro-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111697564
4-fluoro-3-(3-methylbutan-2-ylamino)benzamide
CID 43701145

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid (CID 122126472) is 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)Nc1cc(C(N)=O)ccc1F)C(=O)O.
What is the InChIKey of 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is PFVPAQNURQSBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4/c1-8(2)5-10(14(21)22)7-18-15(23)19-12-6-9(13(17)20)3-4-11(12)16/h3-4,6,8,10H,5,7H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23).
What are the key properties of 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 325.34 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122126472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).