4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid

C16H21FN2O3 — CID 122005494

IUPAC4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid
SMILESCC1CCc2c(F)cccc2C1NC(=O)NCCCC(=O)O
InChIInChI=1S/C16H21FN2O3/c1-10-7-8-11-12(4-2-5-13(11)17)15(10)19-16(22)18-9-3-6-14(20)21/h2,4-5,10,15H,3,6-9H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyMOPPOENZNHRUBQ-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.61
Rot. Bonds5

About 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid

4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid (PubChem CID 122005494) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid
PubChem CID122005494
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid
SMILESCC1CCc2c(F)cccc2C1NC(=O)NCCCC(=O)O
InChIInChI=1S/C16H21FN2O3/c1-10-7-8-11-12(4-2-5-13(11)17)15(10)19-16(22)18-9-3-6-14(20)21/h2,4-5,10,15H,3,6-9H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyMOPPOENZNHRUBQ-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-hydroxypropyl)urea
CID 111861119
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024180
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-hydroxybutyl)urea
CID 111861118
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1H-pyrazol-5-ylmethyl)urea
CID 71923815
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(2-hydroxy-3-methoxypropyl)urea
CID 111861110
1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97092663
4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid
CID 122011176
2-(4-acetamidophenyl)-N-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95974141
4-[[3-(2-fluorophenyl)cyclobutyl]carbamoylamino]butanoic acid
CID 122012972
N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 71976301
1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 124729881
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-propanoylpyrrolidin-3-yl)urea
CID 71917527

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid (CID 122005494) is 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid is CC1CCc2c(F)cccc2C1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid?
The InChIKey is MOPPOENZNHRUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-10-7-8-11-12(4-2-5-13(11)17)15(10)19-16(22)18-9-3-6-14(20)21/h2,4-5,10,15H,3,6-9H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid?
4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid has a molecular weight of 308.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122005494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).