(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid

C8H12N2O2 — CID 139328222

IUPAC(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid
SMILESC/C(=C\C(=O)O)NC(C)CC#N
InChIInChI=1S/C8H12N2O2/c1-6(3-4-9)10-7(2)5-8(11)12/h5-6,10H,3H2,1-2H3,(H,11,12)/b7-5+
InChIKeyCICRBJGFPJUGDL-FNORWQNLSA-N
MW168.20 g/mol
LogP0.87
Rot. Bonds4

About (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid

(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid (PubChem CID 139328222) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid
PubChem CID139328222
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid
SMILESC/C(=C\C(=O)O)NC(C)CC#N
InChIInChI=1S/C8H12N2O2/c1-6(3-4-9)10-7(2)5-8(11)12/h5-6,10H,3H2,1-2H3,(H,11,12)/b7-5+
InChIKeyCICRBJGFPJUGDL-FNORWQNLSA-N
XLogP0.87
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
CID 134385172
N-[(2R)-1-cyanopropan-2-yl]acetamide
CID 55299754
1-(1-cyanopropan-2-yl)-3-propan-2-ylurea
CID 62092806
4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498239
(3R)-3-(prop-1-en-2-ylamino)butanenitrile
CID 177367987
(2S)-2-amino-N-(1-cyanopropan-2-yl)propanamide
CID 62093737
N-(1-cyanopropan-2-yl)-2-phenylacetamide
CID 55211217
N-(1-cyanopropan-2-yl)-3-(methylamino)propanamide
CID 62094089
N-(1-cyanopropan-2-yl)-2-methylpentanamide
CID 62094798
1-(1-cyanopropan-2-yl)-3-cyclopropylurea
CID 62699301
2-(4-chlorophenyl)-N-(1-cyanopropan-2-yl)acetamide
CID 55209733
N-(1-cyanopropan-2-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79672859

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid (CID 139328222) is (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid is C/C(=C\C(=O)O)NC(C)CC#N.
What is the InChIKey of (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid?
The InChIKey is CICRBJGFPJUGDL-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(3-4-9)10-7(2)5-8(11)12/h5-6,10H,3H2,1-2H3,(H,11,12)/b7-5+.
What are the key properties of (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid?
(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 139328222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).