4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid

C14H19FN2O4 — CID 122021939

IUPAC4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(O)Cc1cccc(F)c1
InChIInChI=1S/C14H19FN2O4/c15-11-4-1-3-10(7-11)8-12(18)9-17-14(21)16-6-2-5-13(19)20/h1,3-4,7,12,18H,2,5-6,8-9H2,(H,19,20)(H2,16,17,21)
InChIKeyUJVORGQKDYMBTJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.89
Rot. Bonds8

About 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid

4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid (PubChem CID 122021939) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid
PubChem CID122021939
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(O)Cc1cccc(F)c1
InChIInChI=1S/C14H19FN2O4/c15-11-4-1-3-10(7-11)8-12(18)9-17-14(21)16-6-2-5-13(19)20/h1,3-4,7,12,18H,2,5-6,8-9H2,(H,19,20)(H2,16,17,21)
InChIKeyUJVORGQKDYMBTJ-UHFFFAOYSA-N
XLogP0.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119219942
1-[2-(2,4-difluorophenyl)ethyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 111118085
4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 167890612
1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111434483
(2R)-2-amino-3-(3-fluorophenyl)propanoic acid;(2R)-3-(3-fluorophenyl)-2-hydroxypropanoic acid
CID 158153122
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
4-[[1-(3-fluorophenyl)cyclopropyl]carbamoylamino]butanoic acid
CID 122023173
1-(2,2-dimethoxyethyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 108901254
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid (CID 122021939) is 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCC(O)Cc1cccc(F)c1.
What is the InChIKey of 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid?
The InChIKey is UJVORGQKDYMBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c15-11-4-1-3-10(7-11)8-12(18)9-17-14(21)16-6-2-5-13(19)20/h1,3-4,7,12,18H,2,5-6,8-9H2,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid?
4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid has a molecular weight of 298.31 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122021939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).