3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid

C15H21FN2O3 — CID 122019066

IUPAC3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid
SMILESCCCCN(Cc1ccccc1F)C(=O)NCCC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-2-3-10-18(15(21)17-9-8-14(19)20)11-12-6-4-5-7-13(12)16/h4-7H,2-3,8-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyGHSSICYAFORLPV-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.61
Rot. Bonds8

About 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid

3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 122019066) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid
PubChem CID122019066
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid
SMILESCCCCN(Cc1ccccc1F)C(=O)NCCC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-2-3-10-18(15(21)17-9-8-14(19)20)11-12-6-4-5-7-13(12)16/h4-7H,2-3,8-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyGHSSICYAFORLPV-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid (CID 122019066) is 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid is CCCCN(Cc1ccccc1F)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is GHSSICYAFORLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-2-3-10-18(15(21)17-9-8-14(19)20)11-12-6-4-5-7-13(12)16/h4-7H,2-3,8-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid?
3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122019066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).