3-amino-2-ethoxypent-2-enoic acid

C7H13NO3 — CID 142666121

IUPAC3-amino-2-ethoxypent-2-enoic acid
SMILESCCOC(C(=O)O)=C(N)CC
InChIInChI=1S/C7H13NO3/c1-3-5(8)6(7(9)10)11-4-2/h3-4,8H2,1-2H3,(H,9,10)
InChIKeyIXTBTNKDOPTWAQ-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.69
Rot. Bonds4

About 3-amino-2-ethoxypent-2-enoic acid

3-amino-2-ethoxypent-2-enoic acid (PubChem CID 142666121) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 3-amino-2-ethoxypent-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-ethoxypent-2-enoic acid
PubChem CID142666121
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3-amino-2-ethoxypent-2-enoic acid
SMILESCCOC(C(=O)O)=C(N)CC
InChIInChI=1S/C7H13NO3/c1-3-5(8)6(7(9)10)11-4-2/h3-4,8H2,1-2H3,(H,9,10)
InChIKeyIXTBTNKDOPTWAQ-UHFFFAOYSA-N
XLogP0.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-ethoxypent-2-enoic acid;hydrochloride
CID 142666120
2-ethoxy-3,4-dimethylpent-2-enoic acid
CID 87806016
ethyl carbamate;propanoic acid
CID 158069728
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847
ethyl carbamate
CID 158786750
acetic acid;ethyl carbamate
CID 157349378
ethyl hydrogen carbonate;sulfane
CID 174718172
ethyl carbamate;platinum
CID 174699937
CID 131876272
CID 131876272
2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid
CID 71324176
2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid
CID 71324178

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethoxypent-2-enoic acid?
The IUPAC name of 3-amino-2-ethoxypent-2-enoic acid (CID 142666121) is 3-amino-2-ethoxypent-2-enoic acid.
What is the SMILES notation for 3-amino-2-ethoxypent-2-enoic acid?
The canonical SMILES for 3-amino-2-ethoxypent-2-enoic acid is CCOC(C(=O)O)=C(N)CC.
What is the InChIKey of 3-amino-2-ethoxypent-2-enoic acid?
The InChIKey is IXTBTNKDOPTWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-5(8)6(7(9)10)11-4-2/h3-4,8H2,1-2H3,(H,9,10).
What are the key properties of 3-amino-2-ethoxypent-2-enoic acid?
3-amino-2-ethoxypent-2-enoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethoxypent-2-enoic acid is sourced from PubChem (CID 142666121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).