3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid

C23H33N5O4 — CID 23932668

IUPAC3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H33N5O4/c1-3-4-14-28-22(25-26-27-28)21(17-10-12-18(13-11-17)23(31)32-2)24-19(15-20(29)30)16-8-6-5-7-9-16/h10-13,16,19,21,24H,3-9,14-15H2,1-2H3,(H,29,30)
InChIKeyYQCUNRRBCKMNFH-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.36
Rot. Bonds11

About 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid

3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23932668) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23932668
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H33N5O4/c1-3-4-14-28-22(25-26-27-28)21(17-10-12-18(13-11-17)23(31)32-2)24-19(15-20(29)30)16-8-6-5-7-9-16/h10-13,16,19,21,24H,3-9,14-15H2,1-2H3,(H,29,30)
InChIKeyYQCUNRRBCKMNFH-UHFFFAOYSA-N
XLogP3.36
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid (CID 23932668) is 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid is CCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is YQCUNRRBCKMNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-3-4-14-28-22(25-26-27-28)21(17-10-12-18(13-11-17)23(31)32-2)24-19(15-20(29)30)16-8-6-5-7-9-16/h10-13,16,19,21,24H,3-9,14-15H2,1-2H3,(H,29,30).
What are the key properties of 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid?
3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 443.55 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23932668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).