4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid

C24H47NO4 — CID 89019440

IUPAC4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid
SMILESCC(C)(C)CC(C)(C)N(C(C)(C)CC(C)(C)C(=O)O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C24H47NO4/c1-19(2,3)14-22(8,9)25(23(10,11)15-20(4,5)17(26)27)24(12,13)16-21(6,7)18(28)29/h14-16H2,1-13H3,(H,26,27)(H,28,29)
InChIKeyCEISSDBOIQPMSZ-UHFFFAOYSA-N
MW413.64 g/mol
LogP6.06
Rot. Bonds10

About 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid

4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid (PubChem CID 89019440) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid
PubChem CID89019440
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Name4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid
SMILESCC(C)(C)CC(C)(C)N(C(C)(C)CC(C)(C)C(=O)O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C24H47NO4/c1-19(2,3)14-22(8,9)25(23(10,11)15-20(4,5)17(26)27)24(12,13)16-21(6,7)18(28)29/h14-16H2,1-13H3,(H,26,27)(H,28,29)
InChIKeyCEISSDBOIQPMSZ-UHFFFAOYSA-N
XLogP6.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid with MolForge

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Related Compounds

4-[(4-Carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid
CID 89019469
4-[4-Carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid
CID 89072521
4-(Dimethylamino)-2,2,4-trimethylpentanoic acid
CID 91611216
4-[(4-Carboxy-2,4-dimethylpentan-2-yl)-(3-methylbutan-2-ylphosphanyl)amino]-2,2,4-trimethylpentanoic acid
CID 117767326
4-[(2-Carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid
CID 123996064
(4-Carboxy-2,4-dimethylpentan-2-yl)-trimethylazanium
CID 132064359
4-[(4-Acetyloxy-2,4-dimethylpentan-2-yl)-methylamino]-2,2,4-trimethylpentanoic acid
CID 132065388

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The IUPAC name of 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid (CID 89019440) is 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid.
What is the SMILES notation for 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The canonical SMILES for 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid is CC(C)(C)CC(C)(C)N(C(C)(C)CC(C)(C)C(=O)O)C(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The InChIKey is CEISSDBOIQPMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-19(2,3)14-22(8,9)25(23(10,11)15-20(4,5)17(26)27)24(12,13)16-21(6,7)18(28)29/h14-16H2,1-13H3,(H,26,27)(H,28,29).
What are the key properties of 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid has a molecular weight of 413.64 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid is sourced from PubChem (CID 89019440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).