3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

C13H25NO4 — CID 87496644

IUPAC3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCCCCC(N)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-9(14)10(11(15)16)12(17)18-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16)
InChIKeyLMCGCNBUEXAMGK-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.94
Rot. Bonds7

About 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (PubChem CID 87496644) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
PubChem CID87496644
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCCCCC(N)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-9(14)10(11(15)16)12(17)18-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16)
InChIKeyLMCGCNBUEXAMGK-UHFFFAOYSA-N
XLogP1.94
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062
tert-butyl 2-aminooctadecanoate
CID 85318598
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
2-(2-methylbutan-2-yloxycarbonyl)decanoic acid
CID 171781427
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The IUPAC name of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (CID 87496644) is 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The canonical SMILES for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is CCCCCC(N)C(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The InChIKey is LMCGCNBUEXAMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-6-7-8-9(14)10(11(15)16)12(17)18-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 87496644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).