3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid

C15H21FN2O3 — CID 81065611

IUPAC3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NC(C)c1cccc(F)c1)CC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-3-11(7-14(19)20)9-17-15(21)18-10(2)12-5-4-6-13(16)8-12/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyNXXWBOSRVUZKHS-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.69
Rot. Bonds7

About 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid

3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid (PubChem CID 81065611) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
PubChem CID81065611
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NC(C)c1cccc(F)c1)CC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-3-11(7-14(19)20)9-17-15(21)18-10(2)12-5-4-6-13(16)8-12/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyNXXWBOSRVUZKHS-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
N-[(4-fluorobenzyl)carbamoyl]-L-phenylalanine
CID 663367
2-(3-Benzyl-ureido)-3-methyl-pentanoic acid
CID 663644
N-[(2-fluorobenzyl)carbamoyl]-L-methionine
CID 664357
N-{[2-(4-fluorophenyl)ethyl]carbamoyl}-L-valine
CID 664542
(2S)-2-[[(1S)-1-carboxy-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145978984
(2S)-2-[[(1S)-1-carboxy-5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145990708
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-4-methyl-pentanoic acid
CID 7560044
(S)-2-(3-((S)-1-Carboxy-5-(4-fluorobenzylamino)pentyl)ureido)pentanedioic Acid
CID 24951654
(S)-2-(3-((S)-5-(Benzylamino)-1-carboxypentyl)ureido)pentanedioic Acid
CID 24953441

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid (CID 81065611) is 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NC(C)c1cccc(F)c1)CC(=O)O.
What is the InChIKey of 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is NXXWBOSRVUZKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-3-11(7-14(19)20)9-17-15(21)18-10(2)12-5-4-6-13(16)8-12/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid?
3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-fluorophenyl)ethylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81065611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).