2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid

C12H14ClFN2O3 — CID 107368668

IUPAC2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-2-7(11(17)18)6-15-12(19)16-10-4-8(13)3-9(14)5-10/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNLYXGUMRZNLFJM-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.71
Rot. Bonds5

About 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid

2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 107368668) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
PubChem CID107368668
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-2-7(11(17)18)6-15-12(19)16-10-4-8(13)3-9(14)5-10/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNLYXGUMRZNLFJM-UHFFFAOYSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107614568
2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
1-(2-aminobutyl)-3-(3,5-dichlorophenyl)urea
CID 107654102
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107368633
2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107368764
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219582
5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
CID 107368743
1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea
CID 134359772
2-[(naphthalen-2-ylcarbamoylamino)methyl]butanoic acid
CID 65222360

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid (CID 107368668) is 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is NLYXGUMRZNLFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-2-7(11(17)18)6-15-12(19)16-10-4-8(13)3-9(14)5-10/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid?
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 288.71 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 107368668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).