2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid

C13H17FN2O3 — CID 65221688

IUPAC2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-9(12(17)18)8-15-13(19)16(2)11-6-4-10(14)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyCIICKOHQSNZWRN-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.08
Rot. Bonds5

About 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid

2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid (PubChem CID 65221688) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
PubChem CID65221688
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-9(12(17)18)8-15-13(19)16(2)11-6-4-10(14)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyCIICKOHQSNZWRN-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid
CID 65226726
3-butyl-1-(4-fluorophenyl)-1-methylurea
CID 115588404
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827366
2-[[[4-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217567
2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
CID 77061171
2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65226301
1-(4-fluorophenyl)-1-methyl-3-propan-2-ylurea
CID 115588406
2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65221939
2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
CID 65218795
2-[[[ethyl-(4-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65222194
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid (CID 65221688) is 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid is CCC(CNC(=O)N(C)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid?
The InChIKey is CIICKOHQSNZWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-9(12(17)18)8-15-13(19)16(2)11-6-4-10(14)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid?
2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65221688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).