3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid

C23H29N5O2S — CID 23993521

IUPAC3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCSc1ccc(C(NC(CC(=O)O)c2ccc(C)cc2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C23H29N5O2S/c1-15-6-8-16(9-7-15)19(14-20(29)30)24-21(17-10-12-18(31-5)13-11-17)22-25-26-27-28(22)23(2,3)4/h6-13,19,21,24H,14H2,1-5H3,(H,29,30)
InChIKeyMMVXLEFMQZMZDE-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.35
Rot. Bonds8

About 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23993521) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23993521
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCSc1ccc(C(NC(CC(=O)O)c2ccc(C)cc2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C23H29N5O2S/c1-15-6-8-16(9-7-15)19(14-20(29)30)24-21(17-10-12-18(31-5)13-11-17)22-25-26-27-28(22)23(2,3)4/h6-13,19,21,24H,14H2,1-5H3,(H,29,30)
InChIKeyMMVXLEFMQZMZDE-UHFFFAOYSA-N
XLogP4.35
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23993521) is 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid is CSc1ccc(C(NC(CC(=O)O)c2ccc(C)cc2)c2nnnn2C(C)(C)C)cc1.
What is the InChIKey of 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is MMVXLEFMQZMZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-15-6-8-16(9-7-15)19(14-20(29)30)24-21(17-10-12-18(31-5)13-11-17)22-25-26-27-28(22)23(2,3)4/h6-13,19,21,24H,14H2,1-5H3,(H,29,30).
What are the key properties of 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 439.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylsulfanylphenyl)methyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23993521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).