1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate

C12H23NO5 — CID 87467691

IUPAC1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate
SMILESCCOC(=O)CCC(C(=O)OC(C)(C)C)C(N)O
InChIInChI=1S/C12H23NO5/c1-5-17-9(14)7-6-8(10(13)15)11(16)18-12(2,3)4/h8,10,15H,5-7,13H2,1-4H3
InChIKeyVLLBJRXXGQWBBP-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.56
Rot. Bonds6

About 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate

1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate (PubChem CID 87467691) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate
PubChem CID87467691
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate
SMILESCCOC(=O)CCC(C(=O)OC(C)(C)C)C(N)O
InChIInChI=1S/C12H23NO5/c1-5-17-9(14)7-6-8(10(13)15)11(16)18-12(2,3)4/h8,10,15H,5-7,13H2,1-4H3
InChIKeyVLLBJRXXGQWBBP-UHFFFAOYSA-N
XLogP0.56
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate
CID 174541193
diethyl 2-(1-aminoethyl)pentanedioate
CID 166437194
tert-butyl (4R)-4-aminopentanoate
CID 58781983
ethyl 4-hydroxy-6,6-dimethylheptanoate
CID 62966009
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl 4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 123550567
diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 91573357
ethyl 4-hydroxy-6-methoxy-6-methylheptanoate
CID 106676235
ethyl 4-amino-5-fluoropentanoate
CID 13477556

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate (CID 87467691) is 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate is CCOC(=O)CCC(C(=O)OC(C)(C)C)C(N)O.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate?
The InChIKey is VLLBJRXXGQWBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-5-17-9(14)7-6-8(10(13)15)11(16)18-12(2,3)4/h8,10,15H,5-7,13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate?
1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate has a molecular weight of 261.32 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate is sourced from PubChem (CID 87467691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).