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

C24H28FN5O5 — CID 175585544

IUPAC4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)c(F)c2)n1
InChIInChI=1S/C24H28FN5O5/c1-24(2,3)35-23(33)26-18(14-21(31)32)15-30-28-22(27-29-30)17-9-10-20(19(25)13-17)34-12-11-16-7-5-4-6-8-16/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyHCYJYKSCZXESBG-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.47
Rot. Bonds10

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

4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175585544) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID175585544
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Name4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)c(F)c2)n1
InChIInChI=1S/C24H28FN5O5/c1-24(2,3)35-23(33)26-18(14-21(31)32)15-30-28-22(27-29-30)17-9-10-20(19(25)13-17)34-12-11-16-7-5-4-6-8-16/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyHCYJYKSCZXESBG-UHFFFAOYSA-N
XLogP3.47
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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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-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585796
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
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
tert-butyl (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140765727
4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585619
3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride
CID 175585708
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332
tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine
CID 159627953
tert-butyl N-[1-[2-(hydroxymethyl)phenyl]-5-phenylpentan-3-yl]carbamate
CID 140983151

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175585544) is 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)c(F)c2)n1.
What is the InChIKey of 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is HCYJYKSCZXESBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-24(2,3)35-23(33)26-18(14-21(31)32)15-30-28-22(27-29-30)17-9-10-20(19(25)13-17)34-12-11-16-7-5-4-6-8-16/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,26,33)(H,31,32).
What are the key properties of 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 485.52 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175585544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).