4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid

C8H14N2O4 — CID 54425820

IUPAC4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid
SMILESCC(=O)NCCOC=CC(N)C(=O)O
InChIInChI=1S/C8H14N2O4/c1-6(11)10-3-5-14-4-2-7(9)8(12)13/h2,4,7H,3,5,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyWDZNXKGPVLHLOI-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.94
Rot. Bonds6

About 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid

4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid (PubChem CID 54425820) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid.

Molecular Properties

Compound Name4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid
PubChem CID54425820
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid
SMILESCC(=O)NCCOC=CC(N)C(=O)O
InChIInChI=1S/C8H14N2O4/c1-6(11)10-3-5-14-4-2-7(9)8(12)13/h2,4,7H,3,5,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyWDZNXKGPVLHLOI-UHFFFAOYSA-N
XLogP-0.94
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamidoethyl hydrogen carbonate
CID 150133482
2-acetamidoethyl formate;N-(4-aminopentyl)acetamide;ethane
CID 144530873
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
2-acetamidoethyl prop-2-enoate
CID 23089005
2-acetamidoethyl propanoate
CID 54208768
2-acetamidoethyl prop-2-enoate;ethane
CID 158515563
N-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 145233036
(3S)-5-acetamido-3-amino-2-methylpentanoic acid
CID 174276876
2-acetamidoethyl 1-chloroethyl carbonate
CID 23019510
2-acetamidoethyl 2-fluoroacetate
CID 45254008
2-acetamidoethyl iodomethyl carbonate
CID 11748163
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid?
The IUPAC name of 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid (CID 54425820) is 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid.
What is the SMILES notation for 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid?
The canonical SMILES for 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid is CC(=O)NCCOC=CC(N)C(=O)O.
What is the InChIKey of 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid?
The InChIKey is WDZNXKGPVLHLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-6(11)10-3-5-14-4-2-7(9)8(12)13/h2,4,7H,3,5,9H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid?
4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid has a molecular weight of 202.21 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid is sourced from PubChem (CID 54425820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).