4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid

C25H26N4O4 — CID 138733120

IUPAC4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
SMILESCC(C)(C)CC(NC(=O)OCc1ccccc1)(C(=O)O)c1ccc2c(ccc3ncnn32)c1
InChIInChI=1S/C25H26N4O4/c1-24(2,3)15-25(22(30)31,28-23(32)33-14-17-7-5-4-6-8-17)19-10-11-20-18(13-19)9-12-21-26-16-27-29(20)21/h4-13,16H,14-15H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyQJGLGUHLUXZPIK-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.53
Rot. Bonds6

About 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid

4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid (PubChem CID 138733120) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
PubChem CID138733120
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
SMILESCC(C)(C)CC(NC(=O)OCc1ccccc1)(C(=O)O)c1ccc2c(ccc3ncnn32)c1
InChIInChI=1S/C25H26N4O4/c1-24(2,3)15-25(22(30)31,28-23(32)33-14-17-7-5-4-6-8-17)19-10-11-20-18(13-19)9-12-21-26-16-27-29(20)21/h4-13,16H,14-15H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyQJGLGUHLUXZPIK-UHFFFAOYSA-N
XLogP4.53
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid with MolForge

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Related Compounds

(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733119
2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 138733278
(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70054991
propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 138552057
propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139305345
2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21079814
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
benzyl N-[(2R)-2-dimethoxyphosphoryl-3,3-dimethylbutan-2-yl]carbamate
CID 101460306
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid (CID 138733120) is 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid is CC(C)(C)CC(NC(=O)OCc1ccccc1)(C(=O)O)c1ccc2c(ccc3ncnn32)c1.
What is the InChIKey of 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid?
The InChIKey is QJGLGUHLUXZPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-24(2,3)15-25(22(30)31,28-23(32)33-14-17-7-5-4-6-8-17)19-10-11-20-18(13-19)9-12-21-26-16-27-29(20)21/h4-13,16H,14-15H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid?
4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid has a molecular weight of 446.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid is sourced from PubChem (CID 138733120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).