(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid

C10H19NO3 — CID 106004062

IUPAC(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid
SMILESCC(C)OCCCCN/C=C/C(=O)O
InChIInChI=1S/C10H19NO3/c1-9(2)14-8-4-3-6-11-7-5-10(12)13/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+
InChIKeyFXWVHCDDYMISBR-FNORWQNLSA-N
MW201.27 g/mol
LogP1.38
Rot. Bonds8

About (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid

(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid (PubChem CID 106004062) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid
PubChem CID106004062
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid
SMILESCC(C)OCCCCN/C=C/C(=O)O
InChIInChI=1S/C10H19NO3/c1-9(2)14-8-4-3-6-11-7-5-10(12)13/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+
InChIKeyFXWVHCDDYMISBR-FNORWQNLSA-N
XLogP1.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-propan-2-yloxyhexylcarbamic acid
CID 126658630
(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
CID 104759078
(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid
CID 106305455
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
CID 106003621
2-chloro-N-(4-propan-2-yloxybutyl)acetamide
CID 82109645
(E)-3-(2-carbamoyloxyethylamino)prop-2-enoic acid
CID 103262191
(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid
CID 104762324
5-(4-propan-2-yloxybutanoylamino)pentanoic acid
CID 120687441
(2R)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)butanamide
CID 106011533
N-(4-propan-2-yloxybutyl)acetamide;N-(2-propan-2-yloxyethyl)acetamide;N-(3-propan-2-yloxypropyl)acetamide
CID 158348499
N-[2-oxo-2-(4-propan-2-yloxybutylamino)ethyl]-6-propan-2-yloxyhexanamide
CID 166698453

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid (CID 106004062) is (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid is CC(C)OCCCCN/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid?
The InChIKey is FXWVHCDDYMISBR-FNORWQNLSA-N. The full InChI is InChI=1S/C10H19NO3/c1-9(2)14-8-4-3-6-11-7-5-10(12)13/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+.
What are the key properties of (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid?
(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid is sourced from PubChem (CID 106004062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).