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

C24H28FN5O4 — CID 175585501

IUPAC4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(CCc3ccccc3)cc2F)n1
InChIInChI=1S/C24H28FN5O4/c1-24(2,3)34-23(33)26-18(14-21(31)32)15-30-28-22(27-29-30)19-12-11-17(13-20(19)25)10-9-16-7-5-4-6-8-16/h4-8,11-13,18H,9-10,14-15H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyNMJVCNMCQQLZLT-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.63
Rot. Bonds9

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

4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175585501) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID175585501
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Name4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(CCc3ccccc3)cc2F)n1
InChIInChI=1S/C24H28FN5O4/c1-24(2,3)34-23(33)26-18(14-21(31)32)15-30-28-22(27-29-30)19-12-11-17(13-20(19)25)10-9-16-7-5-4-6-8-16/h4-8,11-13,18H,9-10,14-15H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyNMJVCNMCQQLZLT-UHFFFAOYSA-N
XLogP3.63
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[2-fluoro-4-(2-phenylethyl)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-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585796
4-[5-[3-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585544
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
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 (3R)-4-[5-[4-(1,3-benzothiazol-2-yloxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140765727
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175585501) is 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(CCc3ccccc3)cc2F)n1.
What is the InChIKey of 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is NMJVCNMCQQLZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-24(2,3)34-23(33)26-18(14-21(31)32)15-30-28-22(27-29-30)19-12-11-17(13-20(19)25)10-9-16-7-5-4-6-8-16/h4-8,11-13,18H,9-10,14-15H2,1-3H3,(H,26,33)(H,31,32).
What are the key properties of 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 469.52 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-4-(2-phenylethyl)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175585501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).