3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane

C17H28N2O5 — CID 144516272

IUPAC3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane
SMILESCC.CC.CC(C)Oc1ccc(/C(N)=N/OC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5.2C2H6/c1-8(2)19-10-5-3-9(4-6-10)13(14)15-20-12(18)7-11(16)17;2*1-2/h3-6,8H,7H2,1-2H3,(H2,14,15)(H,16,17);2*1-2H3
InChIKeyHAKIEPCFZHSLHZ-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.16
Rot. Bonds6

About 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane

3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane (PubChem CID 144516272) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane.

Molecular Properties

Compound Name3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane
PubChem CID144516272
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane
SMILESCC.CC.CC(C)Oc1ccc(/C(N)=N/OC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5.2C2H6/c1-8(2)19-10-5-3-9(4-6-10)13(14)15-20-12(18)7-11(16)17;2*1-2/h3-6,8H,7H2,1-2H3,(H2,14,15)(H,16,17);2*1-2H3
InChIKeyHAKIEPCFZHSLHZ-UHFFFAOYSA-N
XLogP3.16
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
CID 123815247
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
2-oxo-2-(4-propan-2-yloxyphenyl)acetamide
CID 116924444
3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid
CID 123229059
N-(2-aminoethyl)-4-propan-2-yloxybenzamide
CID 82335676
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
2-(methylamino)-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 112512252
[N'-(4-propan-2-yloxyphenyl)carbamimidoyl]urea
CID 136937293
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082
dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium
CID 139727794
2-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane?
The IUPAC name of 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane (CID 144516272) is 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane.
What is the SMILES notation for 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane?
The canonical SMILES for 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane is CC.CC.CC(C)Oc1ccc(/C(N)=N/OC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane?
The InChIKey is HAKIEPCFZHSLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5.2C2H6/c1-8(2)19-10-5-3-9(4-6-10)13(14)15-20-12(18)7-11(16)17;2*1-2/h3-6,8H,7H2,1-2H3,(H2,14,15)(H,16,17);2*1-2H3.
What are the key properties of 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane?
3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane has a molecular weight of 340.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane is sourced from PubChem (CID 144516272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).