2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid

C8H11N3O4 — CID 108844135

IUPAC2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/NCCO)C(=O)NCC(=O)O
InChIInChI=1S/C8H11N3O4/c9-3-6(4-10-1-2-12)8(15)11-5-7(13)14/h4,10,12H,1-2,5H2,(H,11,15)(H,13,14)/b6-4-
InChIKeyKQWLTCUKYWQSGX-XQRVVYSFSA-N
MW213.19 g/mol
LogP-1.82
Rot. Bonds6

About 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid (PubChem CID 108844135) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
PubChem CID108844135
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/NCCO)C(=O)NCC(=O)O
InChIInChI=1S/C8H11N3O4/c9-3-6(4-10-1-2-12)8(15)11-5-7(13)14/h4,10,12H,1-2,5H2,(H,11,15)(H,13,14)/b6-4-
InChIKeyKQWLTCUKYWQSGX-XQRVVYSFSA-N
XLogP-1.82
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
CID 108844104
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
CID 108844288
2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108843977
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844268
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845965
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid
CID 108844185
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid
CID 108844174

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid (CID 108844135) is 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid is N#C/C(=C/NCCO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid?
The InChIKey is KQWLTCUKYWQSGX-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H11N3O4/c9-3-6(4-10-1-2-12)8(15)11-5-7(13)14/h4,10,12H,1-2,5H2,(H,11,15)(H,13,14)/b6-4-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid has a molecular weight of 213.19 g/mol, XLogP of -1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).