2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate

C17H31NO7 — CID 146611869

IUPAC2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate
SMILESCCC(=O)COC(=O)C(C)(N)OCCC(C)(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO7/c1-8-12(19)11-22-13(20)17(7,18)23-10-9-16(5,6)25-14(21)24-15(2,3)4/h8-11,18H2,1-7H3
InChIKeyRVCZKROCUXMDEH-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.32
Rot. Bonds9

About 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate

2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate (PubChem CID 146611869) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate.

Molecular Properties

Compound Name2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate
PubChem CID146611869
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Name2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate
SMILESCCC(=O)COC(=O)C(C)(N)OCCC(C)(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO7/c1-8-12(19)11-22-13(20)17(7,18)23-10-9-16(5,6)25-14(21)24-15(2,3)4/h8-11,18H2,1-7H3
InChIKeyRVCZKROCUXMDEH-UHFFFAOYSA-N
XLogP2.32
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate?
The IUPAC name of 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate (CID 146611869) is 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate.
What is the SMILES notation for 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate?
The canonical SMILES for 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate is CCC(=O)COC(=O)C(C)(N)OCCC(C)(C)OC(=O)OC(C)(C)C.
What is the InChIKey of 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate?
The InChIKey is RVCZKROCUXMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO7/c1-8-12(19)11-22-13(20)17(7,18)23-10-9-16(5,6)25-14(21)24-15(2,3)4/h8-11,18H2,1-7H3.
What are the key properties of 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate?
2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate has a molecular weight of 361.44 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl 2-amino-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butoxy]propanoate is sourced from PubChem (CID 146611869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).