3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid

C14H18F2N2O3 — CID 63791386

IUPAC3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)NCc1cc(F)ccc1F)C(C)CC(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-3-18(9(2)6-13(19)20)14(21)17-8-10-7-11(15)4-5-12(10)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyPKEQJTZRJYJUQX-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.36
Rot. Bonds6

About 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid

3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid (PubChem CID 63791386) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.30 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid
PubChem CID63791386
Molecular FormulaC14H18F2N2O3
Molecular Weight300.30 g/mol
Exact Mass300.13
IUPAC Name3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)NCc1cc(F)ccc1F)C(C)CC(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-3-18(9(2)6-13(19)20)14(21)17-8-10-7-11(15)4-5-12(10)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyPKEQJTZRJYJUQX-UHFFFAOYSA-N
XLogP2.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 62826590
3-[ethyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]butanoic acid
CID 62827671
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
CID 106005581
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
3-[(2,5-difluorophenyl)methyl]-1-ethyl-1-[2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 111722396
3-[ethyl-[2-(3-fluorophenyl)acetyl]amino]butanoic acid
CID 62821222
3-[(2,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115598131
3-[ethyl(2-phenylpropylcarbamoyl)amino]butanoic acid
CID 104592016
4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
CID 80545149
3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
CID 62227208

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid (CID 63791386) is 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid is CCN(C(=O)NCc1cc(F)ccc1F)C(C)CC(=O)O.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid?
The InChIKey is PKEQJTZRJYJUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-3-18(9(2)6-13(19)20)14(21)17-8-10-7-11(15)4-5-12(10)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid?
3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid has a molecular weight of 300.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid is sourced from PubChem (CID 63791386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).