5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate

C12H23NO4 — CID 174541193

IUPAC5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate
SMILESCC(C)C(CCC(=O)ON)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)9(6-7-10(14)17-13)11(15)16-12(3,4)5/h8-9H,6-7,13H2,1-5H3
InChIKeyFMVBVMVNHSPBHL-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.80
Rot. Bonds5

About 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate

5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate (PubChem CID 174541193) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate.

Molecular Properties

Compound Name5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate
PubChem CID174541193
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate
SMILESCC(C)C(CCC(=O)ON)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)9(6-7-10(14)17-13)11(15)16-12(3,4)5/h8-9H,6-7,13H2,1-5H3
InChIKeyFMVBVMVNHSPBHL-UHFFFAOYSA-N
XLogP1.80
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate
CID 87467691
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl (2S)-2-amino-5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 10066982
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate
CID 158595589
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 21309732
7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 139967300
amino 5-methylhexanoate
CID 18970778
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159

Frequently Asked Questions

What is the IUPAC name of 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate?
The IUPAC name of 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate (CID 174541193) is 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate.
What is the SMILES notation for 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate?
The canonical SMILES for 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate is CC(C)C(CCC(=O)ON)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate?
The InChIKey is FMVBVMVNHSPBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)9(6-7-10(14)17-13)11(15)16-12(3,4)5/h8-9H,6-7,13H2,1-5H3.
What are the key properties of 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate?
5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate has a molecular weight of 245.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate is sourced from PubChem (CID 174541193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).