bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate

C17H29NO8 — CID 87686493

IUPACbis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate
SMILESCC(C)(C)OC(=O)COC(=O)CCC(N)C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8/c1-16(2,3)25-13(20)9-23-12(19)8-7-11(18)15(22)24-10-14(21)26-17(4,5)6/h11H,7-10,18H2,1-6H3
InChIKeyNYNVUBRJMGYCGH-UHFFFAOYSA-N
MW375.42 g/mol
LogP0.86
Rot. Bonds8

About bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate

bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate (PubChem CID 87686493) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate.

Molecular Properties

Compound Namebis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate
PubChem CID87686493
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Namebis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate
SMILESCC(C)(C)OC(=O)COC(=O)CCC(N)C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8/c1-16(2,3)25-13(20)9-23-12(19)8-7-11(18)15(22)24-10-14(21)26-17(4,5)6/h11H,7-10,18H2,1-6H3
InChIKeyNYNVUBRJMGYCGH-UHFFFAOYSA-N
XLogP0.86
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl (4R)-4-aminopentanoate
CID 58781983
1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
CID 122423644
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
tert-butyl 4,5-diaminopentanoate
CID 54288904
tert-butyl (4S)-4-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate
CID 22845505
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
tert-butyl 4-methylpentanoate
CID 14724205
diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 91573357
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309

Frequently Asked Questions

What is the IUPAC name of bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate?
The IUPAC name of bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate (CID 87686493) is bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate.
What is the SMILES notation for bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate?
The canonical SMILES for bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate is CC(C)(C)OC(=O)COC(=O)CCC(N)C(=O)OCC(=O)OC(C)(C)C.
What is the InChIKey of bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate?
The InChIKey is NYNVUBRJMGYCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO8/c1-16(2,3)25-13(20)9-23-12(19)8-7-11(18)15(22)24-10-14(21)26-17(4,5)6/h11H,7-10,18H2,1-6H3.
What are the key properties of bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate?
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate has a molecular weight of 375.42 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate is sourced from PubChem (CID 87686493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).