4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid

C12H19N3O5 — CID 108845965

IUPAC4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCCOCCO)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H19N3O5/c13-8-10(9-14-4-6-20-7-5-16)12(19)15-3-1-2-11(17)18/h9,14,16H,1-7H2,(H,15,19)(H,17,18)/b10-9-
InChIKeyJUKRGKMULMWSNJ-KTKRTIGZSA-N
MW285.30 g/mol
LogP-1.03
Rot. Bonds11

About 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid (PubChem CID 108845965) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid
PubChem CID108845965
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCCOCCO)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H19N3O5/c13-8-10(9-14-4-6-20-7-5-16)12(19)15-3-1-2-11(17)18/h9,14,16H,1-7H2,(H,15,19)(H,17,18)/b10-9-
InChIKeyJUKRGKMULMWSNJ-KTKRTIGZSA-N
XLogP-1.03
TPSA131.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108846153
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
4-[[(Z)-2-cyano-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846108
6-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845300
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
CID 108844135

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid (CID 108845965) is 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid is N#C/C(=C/NCCOCCO)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is JUKRGKMULMWSNJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H19N3O5/c13-8-10(9-14-4-6-20-7-5-16)12(19)15-3-1-2-11(17)18/h9,14,16H,1-7H2,(H,15,19)(H,17,18)/b10-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 285.30 g/mol, XLogP of -1.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).