2-[3-(3-fluorophenyl)butanoylamino]butanoic acid

C14H18FNO3 — CID 119223317

IUPAC2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CC(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-3-12(14(18)19)16-13(17)7-9(2)10-5-4-6-11(15)8-10/h4-6,8-9,12H,3,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRFPKTWSQLNWOES-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.30
Rot. Bonds6

About 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid

2-[3-(3-fluorophenyl)butanoylamino]butanoic acid (PubChem CID 119223317) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
PubChem CID119223317
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CC(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-3-12(14(18)19)16-13(17)7-9(2)10-5-4-6-11(15)8-10/h4-6,8-9,12H,3,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRFPKTWSQLNWOES-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
CID 97323884
(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695191
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid
CID 119200963
3-(3-fluorophenyl)-N-[2-(methylamino)ethyl]butanamide
CID 119501543
N-[2-(ethylamino)ethyl]-3-(3-fluorophenyl)butanamide;hydrochloride
CID 119506390
3-(3-fluorophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 86960755
4-[3-(3-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120547220
N-[3-(aminomethyl)pentan-3-yl]-3-(3-fluorophenyl)butanamide
CID 119569913
(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119366490
N-(2-amino-2-ethylbutyl)-3-(3-fluorophenyl)butanamide;hydrochloride
CID 119641244
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
CID 83041436

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid?
The IUPAC name of 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid (CID 119223317) is 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid is CCC(NC(=O)CC(C)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid?
The InChIKey is RFPKTWSQLNWOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-12(14(18)19)16-13(17)7-9(2)10-5-4-6-11(15)8-10/h4-6,8-9,12H,3,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid?
2-[3-(3-fluorophenyl)butanoylamino]butanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)butanoylamino]butanoic acid is sourced from PubChem (CID 119223317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).