(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid

C8H14N2O3 — CID 103267449

IUPAC(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid
SMILESCC(CC(N)=O)NC/C=C/C(=O)O
InChIInChI=1S/C8H14N2O3/c1-6(5-7(9)11)10-4-2-3-8(12)13/h2-3,6,10H,4-5H2,1H3,(H2,9,11)(H,12,13)/b3-2+
InChIKeyOSXSHXSYDRWPJY-NSCUHMNNSA-N
MW186.21 g/mol
LogP-0.52
Rot. Bonds6

About (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid

(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid (PubChem CID 103267449) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid
PubChem CID103267449
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid
SMILESCC(CC(N)=O)NC/C=C/C(=O)O
InChIInChI=1S/C8H14N2O3/c1-6(5-7(9)11)10-4-2-3-8(12)13/h2-3,6,10H,4-5H2,1H3,(H2,9,11)(H,12,13)/b3-2+
InChIKeyOSXSHXSYDRWPJY-NSCUHMNNSA-N
XLogP-0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(hexan-2-ylamino)but-2-enoic acid
CID 103248350
(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
CID 103264921
3-(ethylamino)butanamide
CID 18792210
3-(2-methylpropylamino)butanamide
CID 90751378
3-(propylamino)butanamide
CID 54855476
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid
CID 165465811
CID 178036338
CID 178036338
(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
CID 103257919
methyl 2-[[(2R)-4-amino-4-oxobutan-2-yl]amino]acetate
CID 124671422
(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid
CID 14931059

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid (CID 103267449) is (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid is CC(CC(N)=O)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid?
The InChIKey is OSXSHXSYDRWPJY-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6(5-7(9)11)10-4-2-3-8(12)13/h2-3,6,10H,4-5H2,1H3,(H2,9,11)(H,12,13)/b3-2+.
What are the key properties of (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid?
(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103267449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).