[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate

C13H23NO7 — CID 89398553

IUPAC[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(C)C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7/c1-8(15)10(16)20-9(2)11(17)19-7-6-14-12(18)21-13(3,4)5/h8-9,15H,6-7H2,1-5H3,(H,14,18)
InChIKeyDBHWLNVSRQRYMN-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.37
Rot. Bonds6

About [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate

[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate (PubChem CID 89398553) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
PubChem CID89398553
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(C)C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7/c1-8(15)10(16)20-9(2)11(17)19-7-6-14-12(18)21-13(3,4)5/h8-9,15H,6-7H2,1-5H3,(H,14,18)
InChIKeyDBHWLNVSRQRYMN-UHFFFAOYSA-N
XLogP0.37
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 58669031
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 121002948
methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
CID 139322704
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
CID 177295744
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate (CID 89398553) is [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate.
What is the SMILES notation for [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The canonical SMILES for [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate is CC(O)C(=O)OC(C)C(=O)OCCNC(=O)OC(C)(C)C.
What is the InChIKey of [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The InChIKey is DBHWLNVSRQRYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO7/c1-8(15)10(16)20-9(2)11(17)19-7-6-14-12(18)21-13(3,4)5/h8-9,15H,6-7H2,1-5H3,(H,14,18).
What are the key properties of [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate has a molecular weight of 305.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate is sourced from PubChem (CID 89398553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).