3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid

C20H32N6O2 — CID 135171997

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnn(C)n1
InChIInChI=1S/C20H32N6O2/c1-13(2)11-26(12-14(3)4)18-8-7-16(15(5)9-19(27)28)10-17(18)21-20-22-24-25(6)23-20/h7-8,10,13-15H,9,11-12H2,1-6H3,(H,21,23)(H,27,28)
InChIKeyCTFWNZKMSMSICA-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.65
Rot. Bonds10

About 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid (PubChem CID 135171997) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid
PubChem CID135171997
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnn(C)n1
InChIInChI=1S/C20H32N6O2/c1-13(2)11-26(12-14(3)4)18-8-7-16(15(5)9-19(27)28)10-17(18)21-20-22-24-25(6)23-20/h7-8,10,13-15H,9,11-12H2,1-6H3,(H,21,23)(H,27,28)
InChIKeyCTFWNZKMSMSICA-UHFFFAOYSA-N
XLogP3.65
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
CID 126722083
(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
CID 135153217
3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid
CID 126722142
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722091
3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid
CID 135172065
3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
CID 90458502
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid
CID 90459153
3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid
CID 90458702
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
CID 146472000
methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate
CID 126722151
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
(3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 146471992

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid (CID 135171997) is 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnn(C)n1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid?
The InChIKey is CTFWNZKMSMSICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-13(2)11-26(12-14(3)4)18-8-7-16(15(5)9-19(27)28)10-17(18)21-20-22-24-25(6)23-20/h7-8,10,13-15H,9,11-12H2,1-6H3,(H,21,23)(H,27,28).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid has a molecular weight of 388.52 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135171997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).