4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid

C22H43NO4 — CID 89072521

IUPAC4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid
SMILESCCC(C)(C)CC(C)N(C(C)CC(C)C(=O)O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C22H43NO4/c1-11-20(5,6)13-17(4)23(16(3)12-15(2)18(24)25)22(9,10)14-21(7,8)19(26)27/h15-17H,11-14H2,1-10H3,(H,24,25)(H,26,27)
InChIKeyILMAMMCBCCRCTH-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.28
Rot. Bonds12

About 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid

4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid (PubChem CID 89072521) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid.

Molecular Properties

Compound Name4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid
PubChem CID89072521
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid
SMILESCCC(C)(C)CC(C)N(C(C)CC(C)C(=O)O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C22H43NO4/c1-11-20(5,6)13-17(4)23(16(3)12-15(2)18(24)25)22(9,10)14-21(7,8)19(26)27/h15-17H,11-14H2,1-10H3,(H,24,25)(H,26,27)
InChIKeyILMAMMCBCCRCTH-UHFFFAOYSA-N
XLogP5.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid with MolForge

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Related Compounds

4-(Dimethylamino)-2,2,3-trimethylpentanoic acid
CID 54072392
1-Ethyl-2-methylpiperidine-4-carboxylic acid
CID 70384490
4-[(4-Carboxy-2,4-dimethylpentan-2-yl)-(2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid
CID 89019440
1,2,2-Trimethylpiperidine-4-carboxylic acid
CID 117020311
2,2-Dimethyl-1-propan-2-ylpiperidine-4-carboxylic acid
CID 117020314
1-Tert-butyl-2,2-dimethylpiperidine-4-carboxylic acid
CID 117020335
2-[2-[Cyclopropyl(methyl)amino]-2-methylpropyl]-3,3,4-trimethylpentanoic acid
CID 123308782
4-[(2-Carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid
CID 123996064
2,4-Diethyl-4-[ethyl(pentan-3-yl)amino]-2-methylhexanoic acid
CID 142053213
6-[(4-Carboxy-2,4-dimethylpentan-2-yl)-[4-(dimethylamino)-2,2,4-trimethylpentanoyl]amino]-2,2,4,4-tetramethylhexanoic acid
CID 145591116
3-(Dimethylamino)-1-ethylcyclobutane-1-carboxylic acid
CID 155244341
4-[(5-Carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid
CID 166938653

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The IUPAC name of 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid (CID 89072521) is 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid.
What is the SMILES notation for 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The canonical SMILES for 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid is CCC(C)(C)CC(C)N(C(C)CC(C)C(=O)O)C(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The InChIKey is ILMAMMCBCCRCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-11-20(5,6)13-17(4)23(16(3)12-15(2)18(24)25)22(9,10)14-21(7,8)19(26)27/h15-17H,11-14H2,1-10H3,(H,24,25)(H,26,27).
What are the key properties of 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid has a molecular weight of 385.59 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxypentan-2-yl(4,4-dimethylhexan-2-yl)amino]-2,2,4-trimethylpentanoic acid is sourced from PubChem (CID 89072521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).