3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid

C14H17FN2O3 — CID 122012602

IUPAC3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)N[C@H]1CCCc2ccc(F)cc21
InChIInChI=1S/C14H17FN2O3/c15-10-5-4-9-2-1-3-12(11(9)8-10)17-14(20)16-7-6-13(18)19/h4-5,8,12H,1-3,6-7H2,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyWQTWSKMLAMBJMH-LBPRGKRZSA-N
MW280.30 g/mol
LogP1.98
Rot. Bonds4

About 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid

3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid (PubChem CID 122012602) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
PubChem CID122012602
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)N[C@H]1CCCc2ccc(F)cc21
InChIInChI=1S/C14H17FN2O3/c15-10-5-4-9-2-1-3-12(11(9)8-10)17-14(20)16-7-6-13(18)19/h4-5,8,12H,1-3,6-7H2,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyWQTWSKMLAMBJMH-LBPRGKRZSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R)-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]butanoic acid
CID 122008277
4-[[(1S)-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]butanoic acid
CID 122008259
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618833
1-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1-methylsulfinylcyclobutyl)methyl]urea
CID 122150033
1-(2-ethyl-2-hydroxybutyl)-3-(6-fluoro-2,3-dihydro-1H-inden-1-yl)urea
CID 111106634
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438730
3-(dimethylsulfamoyl)-N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 97062388
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111480854
4-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
CID 122033746
4-[[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]benzoic acid
CID 122033747
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111455346

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid (CID 122012602) is 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)N[C@H]1CCCc2ccc(F)cc21.
What is the InChIKey of 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid?
The InChIKey is WQTWSKMLAMBJMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-10-5-4-9-2-1-3-12(11(9)8-10)17-14(20)16-7-6-13(18)19/h4-5,8,12H,1-3,6-7H2,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid?
3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122012602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).