3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid

C8H15NO4 — CID 21306999

IUPAC3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid
SMILESCC(C)(C)ON(C=O)CCC(=O)O
InChIInChI=1S/C8H15NO4/c1-8(2,3)13-9(6-10)5-4-7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyCCXGERPXYCBXOZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.65
Rot. Bonds5

About 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid

3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid (PubChem CID 21306999) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid.

Molecular Properties

Compound Name3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid
PubChem CID21306999
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid
SMILESCC(C)(C)ON(C=O)CCC(=O)O
InChIInChI=1S/C8H15NO4/c1-8(2,3)13-9(6-10)5-4-7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyCCXGERPXYCBXOZ-UHFFFAOYSA-N
XLogP0.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid
CID 87530853
2-[formyl-[(2-methylpropan-2-yl)oxy]amino]ethyl formate
CID 87925027
5-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 102278114
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
N-[3-(N-methylanilino)propyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 57048026
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
(2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid
CID 174690842
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474

Frequently Asked Questions

What is the IUPAC name of 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid?
The IUPAC name of 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid (CID 21306999) is 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid.
What is the SMILES notation for 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid?
The canonical SMILES for 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid is CC(C)(C)ON(C=O)CCC(=O)O.
What is the InChIKey of 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid?
The InChIKey is CCXGERPXYCBXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2,3)13-9(6-10)5-4-7(11)12/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid?
3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid is sourced from PubChem (CID 21306999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).