3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid

C14H28N2O4 — CID 79386010

IUPAC3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid
SMILESCCN(CC(C)(C)O)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-7-15(10-14(5,6)20)12(19)16(13(2,3)4)9-8-11(17)18/h20H,7-10H2,1-6H3,(H,17,18)
InChIKeyDFRDXCGBKDGOCL-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.77
Rot. Bonds6

About 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid (PubChem CID 79386010) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid
PubChem CID79386010
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid
SMILESCCN(CC(C)(C)O)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-7-15(10-14(5,6)20)12(19)16(13(2,3)4)9-8-11(17)18/h20H,7-10H2,1-6H3,(H,17,18)
InChIKeyDFRDXCGBKDGOCL-UHFFFAOYSA-N
XLogP1.77
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid (CID 79386010) is 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid is CCN(CC(C)(C)O)C(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid?
The InChIKey is DFRDXCGBKDGOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-7-15(10-14(5,6)20)12(19)16(13(2,3)4)9-8-11(17)18/h20H,7-10H2,1-6H3,(H,17,18).
What are the key properties of 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79386010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).