(3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate

C15H31NO3 — CID 155606011

IUPAC(3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate
SMILESCC(O)C(N)C(=O)OCCC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NO3/c1-10(17)12(16)13(18)19-9-8-11(14(2,3)4)15(5,6)7/h10-12,17H,8-9,16H2,1-7H3
InChIKeyMYCPLDLVOJKRGS-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.34
Rot. Bonds5

About (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate

(3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate (PubChem CID 155606011) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Name(3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate
PubChem CID155606011
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name(3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate
SMILESCC(O)C(N)C(=O)OCCC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NO3/c1-10(17)12(16)13(18)19-9-8-11(14(2,3)4)15(5,6)7/h10-12,17H,8-9,16H2,1-7H3
InChIKeyMYCPLDLVOJKRGS-UHFFFAOYSA-N
XLogP2.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate?
The IUPAC name of (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate (CID 155606011) is (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate.
What is the SMILES notation for (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate?
The canonical SMILES for (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate is CC(O)C(N)C(=O)OCCC(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate?
The InChIKey is MYCPLDLVOJKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-10(17)12(16)13(18)19-9-8-11(14(2,3)4)15(5,6)7/h10-12,17H,8-9,16H2,1-7H3.
What are the key properties of (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate?
(3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate has a molecular weight of 273.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4,4-dimethylpentyl) 2-amino-3-hydroxybutanoate is sourced from PubChem (CID 155606011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).