2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C22H24FN5O4 — CID 138733278

IUPAC2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)CC(NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-n2cnnn2)c(F)c1
InChIInChI=1S/C22H24FN5O4/c1-21(2,3)13-22(19(29)30,25-20(31)32-12-15-7-5-4-6-8-15)16-9-10-18(17(23)11-16)28-14-24-26-27-28/h4-11,14H,12-13H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyJRDOIWWLLPQGSY-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.44
Rot. Bonds7

About 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid

2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 138733278) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID138733278
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)CC(NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-n2cnnn2)c(F)c1
InChIInChI=1S/C22H24FN5O4/c1-21(2,3)13-22(19(29)30,25-20(31)32-12-15-7-5-4-6-8-15)16-9-10-18(17(23)11-16)28-14-24-26-27-28/h4-11,14H,12-13H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyJRDOIWWLLPQGSY-UHFFFAOYSA-N
XLogP3.44
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733120
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733119
propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139305345
(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70054991
benzyl N-[4-(tetrazol-1-yl)phenyl]carbamate
CID 122584873
2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21079814
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 138552057
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl (2S)-2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 42580732
5-fluoro-N-(4-phenylmethoxyphenyl)-2-(tetrazol-1-yl)benzamide
CID 29127859
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 138733278) is 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)CC(NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-n2cnnn2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is JRDOIWWLLPQGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-21(2,3)13-22(19(29)30,25-20(31)32-12-15-7-5-4-6-8-15)16-9-10-18(17(23)11-16)28-14-24-26-27-28/h4-11,14H,12-13H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 441.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 138733278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).