4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C23H27FN6O5 — CID 175585796

IUPAC4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3cccnc3)cc2F)n1
InChIInChI=1S/C23H27FN6O5/c1-23(2,3)35-22(33)26-16(11-20(31)32)14-30-28-21(27-29-30)18-7-6-17(12-19(18)24)34-10-8-15-5-4-9-25-13-15/h4-7,9,12-13,16H,8,10-11,14H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyMUUAOUNIBNIFSW-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.86
Rot. Bonds10

About 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175585796) has the molecular formula C23H27FN6O5 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID175585796
Molecular FormulaC23H27FN6O5
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3cccnc3)cc2F)n1
InChIInChI=1S/C23H27FN6O5/c1-23(2,3)35-22(33)26-16(11-20(31)32)14-30-28-21(27-29-30)18-7-6-17(12-19(18)24)34-10-8-15-5-4-9-25-13-15/h4-7,9,12-13,16H,8,10-11,14H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyMUUAOUNIBNIFSW-UHFFFAOYSA-N
XLogP2.86
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585501
4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585544
3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 175585850
tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate
CID 166021308
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid
CID 154019269
tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140765727
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone
CID 159713845
4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585619
tert-butyl N-[(2S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-[4-(2-pyridin-3-yloxyethoxy)phenyl]butan-2-yl]carbamate
CID 57213628
tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
CID 68952622
acetic acid;2-[3-(2-aminoethoxy)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide
CID 154906015

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175585796) is 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3cccnc3)cc2F)n1.
What is the InChIKey of 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MUUAOUNIBNIFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O5/c1-23(2,3)35-22(33)26-16(11-20(31)32)14-30-28-21(27-29-30)18-7-6-17(12-19(18)24)34-10-8-15-5-4-9-25-13-15/h4-7,9,12-13,16H,8,10-11,14H2,1-3H3,(H,26,33)(H,31,32).
What are the key properties of 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 486.50 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175585796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).