4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid

C13H17FN2O3 — CID 43329847

IUPAC4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H17FN2O3/c1-16(7-3-6-12(17)18)13(19)15-9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyTVBVTEYMWDEXJN-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.83
Rot. Bonds6

About 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid

4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid (PubChem CID 43329847) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
PubChem CID43329847
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H17FN2O3/c1-16(7-3-6-12(17)18)13(19)15-9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyTVBVTEYMWDEXJN-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 28931995
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
1-benzyl-3-[(3-fluorophenyl)methyl]-1-phenylurea
CID 108898536
4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid
CID 122021510
3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914985

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid (CID 43329847) is 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)NCc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid?
The InChIKey is TVBVTEYMWDEXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-16(7-3-6-12(17)18)13(19)15-9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid?
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 43329847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).