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

C22H24FN5O4 — CID 138733276

IUPAC(2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)C[C@](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)/t22-/m1/s1
InChIKeyJRDOIWWLLPQGSY-JOCHJYFZSA-N
MW441.46 g/mol
LogP3.44
Rot. Bonds7

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

(2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 138733276) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID138733276
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)C[C@](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)/t22-/m1/s1
InChIKeyJRDOIWWLLPQGSY-JOCHJYFZSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 138733276) is (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)C[C@](NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-n2cnnn2)c(F)c1.
What is the InChIKey of (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is JRDOIWWLLPQGSY-JOCHJYFZSA-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)/t22-/m1/s1.
What are the key properties of (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2R)-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 (2R)-2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 138733276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).