3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid

C13H15ClF2N2O3 — CID 83072644

IUPAC3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Nc1c(F)cc(F)cc1Cl)CC(=O)O
InChIInChI=1S/C13H15ClF2N2O3/c1-2-7(3-11(19)20)6-17-13(21)18-12-9(14)4-8(15)5-10(12)16/h4-5,7H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyFGDJGNSHMWQTOW-UHFFFAOYSA-N
MW320.72 g/mol
LogP3.24
Rot. Bonds6

About 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid

3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 83072644) has the molecular formula C13H15ClF2N2O3 and a molecular weight of 320.72 g/mol. Its IUPAC name is 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID83072644
Molecular FormulaC13H15ClF2N2O3
Molecular Weight320.72 g/mol
Exact Mass320.07
IUPAC Name3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Nc1c(F)cc(F)cc1Cl)CC(=O)O
InChIInChI=1S/C13H15ClF2N2O3/c1-2-7(3-11(19)20)6-17-13(21)18-12-9(14)4-8(15)5-10(12)16/h4-5,7H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyFGDJGNSHMWQTOW-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]acetic acid
CID 83087152
1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
CID 115871717
1-(2-chloro-4,6-difluorophenyl)-3-propan-2-ylurea
CID 115871702
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
CID 81066849
1-(2-chloro-4,6-difluorophenyl)-3-methylurea
CID 21161536
2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107614568
3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 81069912
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747
2-amino-N-(2-chloro-4,6-difluorophenyl)butanamide
CID 83088281
(2S)-2-amino-N-(2-chloro-4,6-difluorophenyl)butanamide
CID 83087285
(E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid
CID 112746697

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid (CID 83072644) is 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)Nc1c(F)cc(F)cc1Cl)CC(=O)O.
What is the InChIKey of 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is FGDJGNSHMWQTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O3/c1-2-7(3-11(19)20)6-17-13(21)18-12-9(14)4-8(15)5-10(12)16/h4-5,7H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid?
3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 320.72 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 83072644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).