(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid

C24H22N4O4 — CID 15604062

IUPAC(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCn1nnnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C24H22N4O4/c1-28-24(25-26-27-28)22(15-23(29)30)18-10-12-19(13-11-18)31-16-17-6-5-9-21(14-17)32-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyNDVTUOQOHNQVBX-QFIPXVFZSA-N
MW430.46 g/mol
LogP4.19
Rot. Bonds9

About (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid

(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid (PubChem CID 15604062) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
PubChem CID15604062
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCn1nnnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C24H22N4O4/c1-28-24(25-26-27-28)22(15-23(29)30)18-10-12-19(13-11-18)31-16-17-6-5-9-21(14-17)32-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyNDVTUOQOHNQVBX-QFIPXVFZSA-N
XLogP4.19
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid (CID 15604062) is (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid is Cn1nnnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is NDVTUOQOHNQVBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-28-24(25-26-27-28)22(15-23(29)30)18-10-12-19(13-11-18)31-16-17-6-5-9-21(14-17)32-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 430.46 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 15604062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).