3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid

C18H26FN3O4 — CID 119228249

IUPAC3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H26FN3O4/c1-4-5-15(16(23)22(3)11-12(2)17(24)25)21-18(26)20-10-13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,24,25)(H2,20,21,26)
InChIKeyMVUNYYHHEZAVNO-UHFFFAOYSA-N
MW367.42 g/mol
LogP1.97
Rot. Bonds9

About 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid

3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119228249) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119228249
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H26FN3O4/c1-4-5-15(16(23)22(3)11-12(2)17(24)25)21-18(26)20-10-13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,24,25)(H2,20,21,26)
InChIKeyMVUNYYHHEZAVNO-UHFFFAOYSA-N
XLogP1.97
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
N-(2-acetamidoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 134057507
2-[(4-fluorophenyl)methylcarbamoylamino]-N-phenylmethoxypentanamide
CID 51323356
2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 61229882
(2R)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methoxyethyl)pentanamide
CID 99808381
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24678029
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
N-[1-(2-chlorophenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 42933788
N-[1-(2-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 55503659
1-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251312
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 43066891

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid (CID 119228249) is 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is MVUNYYHHEZAVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-4-5-15(16(23)22(3)11-12(2)17(24)25)21-18(26)20-10-13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,24,25)(H2,20,21,26).
What are the key properties of 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid?
3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 367.42 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).