4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid

C16H22FNO3 — CID 60825387

IUPAC4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-12(2)18(11-3-4-16(20)21)15(19)10-7-13-5-8-14(17)9-6-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,21)
InChIKeyPOFAKOOEAOZVFM-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.86
Rot. Bonds8

About 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid

4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid (PubChem CID 60825387) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid
PubChem CID60825387
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-12(2)18(11-3-4-16(20)21)15(19)10-7-13-5-8-14(17)9-6-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,21)
InChIKeyPOFAKOOEAOZVFM-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid
CID 115341317
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
4-[[2-(2-fluorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60830925
6-(4-fluorophenyl)hexanoic acid
CID 14739735
4-[[2-(3-fluorophenoxy)acetyl]-propan-2-ylamino]butanoic acid
CID 60827253
4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60830756
N,N-dibutyl-3-(4-fluorophenyl)propanamide
CID 46906422
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid
CID 55091738

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid (CID 60825387) is 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)CCc1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid?
The InChIKey is POFAKOOEAOZVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-12(2)18(11-3-4-16(20)21)15(19)10-7-13-5-8-14(17)9-6-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid?
4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid has a molecular weight of 295.35 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60825387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).