6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid

C21H37NO6 — CID 89037946

IUPAC6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid
SMILESCC(C)(C)C(=O)CCC(NC(C)(C)C(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C21H37NO6/c1-18(2,3)14(23)11-10-13(15(24)25)22-21(8,9)16(26)19(4,5)12-20(6,7)17(27)28/h13,22H,10-12H2,1-9H3,(H,24,25)(H,27,28)
InChIKeyZAKLONHSWKTZAY-UHFFFAOYSA-N
MW399.53 g/mol
LogP3.30
Rot. Bonds11

About 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid

6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid (PubChem CID 89037946) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid
PubChem CID89037946
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid
SMILESCC(C)(C)C(=O)CCC(NC(C)(C)C(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C21H37NO6/c1-18(2,3)14(23)11-10-13(15(24)25)22-21(8,9)16(26)19(4,5)12-20(6,7)17(27)28/h13,22H,10-12H2,1-9H3,(H,24,25)(H,27,28)
InChIKeyZAKLONHSWKTZAY-UHFFFAOYSA-N
XLogP3.30
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid?
The IUPAC name of 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid (CID 89037946) is 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid.
What is the SMILES notation for 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid?
The canonical SMILES for 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid is CC(C)(C)C(=O)CCC(NC(C)(C)C(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid?
The InChIKey is ZAKLONHSWKTZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO6/c1-18(2,3)14(23)11-10-13(15(24)25)22-21(8,9)16(26)19(4,5)12-20(6,7)17(27)28/h13,22H,10-12H2,1-9H3,(H,24,25)(H,27,28).
What are the key properties of 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid?
6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid has a molecular weight of 399.53 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid is sourced from PubChem (CID 89037946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).