1-O-butyl 3-O-methyl 2-aminopropanedioate

C8H15NO4 — CID 54125098

IUPAC1-O-butyl 3-O-methyl 2-aminopropanedioate
SMILESCCCCOC(=O)C(N)C(=O)OC
InChIInChI=1S/C8H15NO4/c1-3-4-5-13-8(11)6(9)7(10)12-2/h6H,3-5,9H2,1-2H3
InChIKeyNQJRCIWGUXIION-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.17
Rot. Bonds5

About 1-O-butyl 3-O-methyl 2-aminopropanedioate

1-O-butyl 3-O-methyl 2-aminopropanedioate (PubChem CID 54125098) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-O-butyl 3-O-methyl 2-aminopropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-methyl 2-aminopropanedioate
PubChem CID54125098
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name1-O-butyl 3-O-methyl 2-aminopropanedioate
SMILESCCCCOC(=O)C(N)C(=O)OC
InChIInChI=1S/C8H15NO4/c1-3-4-5-13-8(11)6(9)7(10)12-2/h6H,3-5,9H2,1-2H3
InChIKeyNQJRCIWGUXIION-UHFFFAOYSA-N
XLogP-0.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
methyl (2S)-2-aminohexanoate
CID 7018840
butyl 2-butylhexanoate;stannane
CID 172996715
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
methyl 2-amino-6-(2-aminopentanoyloxy)hexanoate
CID 155586890
butyl N-(1-aminoethyl)carbamate
CID 87930052
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-methyl 2-aminopropanedioate?
The IUPAC name of 1-O-butyl 3-O-methyl 2-aminopropanedioate (CID 54125098) is 1-O-butyl 3-O-methyl 2-aminopropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-methyl 2-aminopropanedioate?
The canonical SMILES for 1-O-butyl 3-O-methyl 2-aminopropanedioate is CCCCOC(=O)C(N)C(=O)OC.
What is the InChIKey of 1-O-butyl 3-O-methyl 2-aminopropanedioate?
The InChIKey is NQJRCIWGUXIION-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-4-5-13-8(11)6(9)7(10)12-2/h6H,3-5,9H2,1-2H3.
What are the key properties of 1-O-butyl 3-O-methyl 2-aminopropanedioate?
1-O-butyl 3-O-methyl 2-aminopropanedioate has a molecular weight of 189.21 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-methyl 2-aminopropanedioate is sourced from PubChem (CID 54125098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).