2-[bis(formyloxymethyl)amino]butanoic acid

C8H13NO6 — CID 89457542

IUPAC2-[bis(formyloxymethyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(COC=O)COC=O
InChIInChI=1S/C8H13NO6/c1-2-7(8(12)13)9(3-14-5-10)4-15-6-11/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyZWQKSGURABFERH-UHFFFAOYSA-N
MW219.19 g/mol
LogP-0.59
Rot. Bonds9

About 2-[bis(formyloxymethyl)amino]butanoic acid

2-[bis(formyloxymethyl)amino]butanoic acid (PubChem CID 89457542) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2-[bis(formyloxymethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[bis(formyloxymethyl)amino]butanoic acid
PubChem CID89457542
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name2-[bis(formyloxymethyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(COC=O)COC=O
InChIInChI=1S/C8H13NO6/c1-2-7(8(12)13)9(3-14-5-10)4-15-6-11/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyZWQKSGURABFERH-UHFFFAOYSA-N
XLogP-0.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(sulfanylmethyl)amino]butanoic acid
CID 101497957
(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
2-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 60981042
2-[bis(3-methylbutyl)amino]butanoic acid
CID 107870312
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
2-[methyl(propan-2-yl)amino]butanoic acid
CID 43808956
2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid
CID 159033725
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
2-[cyclobutylmethyl(ethyl)amino]butanoic acid
CID 107399547
2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid
CID 82330401

Frequently Asked Questions

What is the IUPAC name of 2-[bis(formyloxymethyl)amino]butanoic acid?
The IUPAC name of 2-[bis(formyloxymethyl)amino]butanoic acid (CID 89457542) is 2-[bis(formyloxymethyl)amino]butanoic acid.
What is the SMILES notation for 2-[bis(formyloxymethyl)amino]butanoic acid?
The canonical SMILES for 2-[bis(formyloxymethyl)amino]butanoic acid is CCC(C(=O)O)N(COC=O)COC=O.
What is the InChIKey of 2-[bis(formyloxymethyl)amino]butanoic acid?
The InChIKey is ZWQKSGURABFERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c1-2-7(8(12)13)9(3-14-5-10)4-15-6-11/h5-7H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-[bis(formyloxymethyl)amino]butanoic acid?
2-[bis(formyloxymethyl)amino]butanoic acid has a molecular weight of 219.19 g/mol, XLogP of -0.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(formyloxymethyl)amino]butanoic acid is sourced from PubChem (CID 89457542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).