ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate

C16H29NO7 — CID 59883074

IUPACethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
SMILESCCOC(=O)C(CCO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO7/c1-8-22-12(19)11(9-10-18)17(13(20)23-15(2,3)4)14(21)24-16(5,6)7/h11,18H,8-10H2,1-7H3
InChIKeySIQXXXVCEHLJRD-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.47
Rot. Bonds5

About ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate

ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate (PubChem CID 59883074) has the molecular formula C16H29NO7 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
PubChem CID59883074
Molecular FormulaC16H29NO7
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
SMILESCCOC(=O)C(CCO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO7/c1-8-22-12(19)11(9-10-18)17(13(20)23-15(2,3)4)14(21)24-16(5,6)7/h11,18H,8-10H2,1-7H3
InChIKeySIQXXXVCEHLJRD-UHFFFAOYSA-N
XLogP2.47
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate?
The IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate (CID 59883074) is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate?
The canonical SMILES for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate is CCOC(=O)C(CCO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate?
The InChIKey is SIQXXXVCEHLJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO7/c1-8-22-12(19)11(9-10-18)17(13(20)23-15(2,3)4)14(21)24-16(5,6)7/h11,18H,8-10H2,1-7H3.
What are the key properties of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate?
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate has a molecular weight of 347.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate is sourced from PubChem (CID 59883074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).