4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid

C17H33NO4 — CID 123996064

IUPAC4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid
SMILESCCC(C)(CN(C(C)C)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C17H33NO4/c1-9-17(8,14(21)22)11-18(12(2)3)16(6,7)10-15(4,5)13(19)20/h12H,9-11H2,1-8H3,(H,19,20)(H,21,22)
InChIKeyWXJYMBKIARXOQK-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.48
Rot. Bonds9

About 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid

4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid (PubChem CID 123996064) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid.

Molecular Properties

Compound Name4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid
PubChem CID123996064
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid
SMILESCCC(C)(CN(C(C)C)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C17H33NO4/c1-9-17(8,14(21)22)11-18(12(2)3)16(6,7)10-15(4,5)13(19)20/h12H,9-11H2,1-8H3,(H,19,20)(H,21,22)
InChIKeyWXJYMBKIARXOQK-UHFFFAOYSA-N
XLogP3.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid?
The IUPAC name of 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid (CID 123996064) is 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid.
What is the SMILES notation for 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid?
The canonical SMILES for 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid is CCC(C)(CN(C(C)C)C(C)(C)CC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid?
The InChIKey is WXJYMBKIARXOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-9-17(8,14(21)22)11-18(12(2)3)16(6,7)10-15(4,5)13(19)20/h12H,9-11H2,1-8H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid?
4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid has a molecular weight of 315.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxy-2-methylbutyl)-propan-2-ylamino]-2,2,4-trimethylpentanoic acid is sourced from PubChem (CID 123996064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).