2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid

C14H16FNO5 — CID 82224351

IUPAC2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO5/c15-10-6-4-9(5-7-10)2-1-3-12(17)16-11(14(20)21)8-13(18)19/h4-7,11H,1-3,8H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyZRUVICJIWISVAK-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.19
Rot. Bonds8

About 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid

2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid (PubChem CID 82224351) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid
PubChem CID82224351
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO5/c15-10-6-4-9(5-7-10)2-1-3-12(17)16-11(14(20)21)8-13(18)19/h4-7,11H,1-3,8H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyZRUVICJIWISVAK-UHFFFAOYSA-N
XLogP1.19
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521
6-(4-fluorophenyl)-3-hydroxyhexanoic acid
CID 69088979
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
N-[1,3-bis(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
CID 22261775
6-(4-fluorophenyl)hexanoic acid
CID 14739735

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid (CID 82224351) is 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid is O=C(O)CC(NC(=O)CCCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid?
The InChIKey is ZRUVICJIWISVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5/c15-10-6-4-9(5-7-10)2-1-3-12(17)16-11(14(20)21)8-13(18)19/h4-7,11H,1-3,8H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid?
2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid has a molecular weight of 297.28 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid is sourced from PubChem (CID 82224351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).