2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid

C8H14N2O3 — CID 129218580

IUPAC2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid
SMILESC/C=C/C(=O)NCCC(N)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-2-3-7(11)10-5-4-6(9)8(12)13/h2-3,6H,4-5,9H2,1H3,(H,10,11)(H,12,13)/b3-2+
InChIKeyBXTRGIKKJZVRSK-NSCUHMNNSA-N
MW186.21 g/mol
LogP-0.52
Rot. Bonds5

About 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid

2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid (PubChem CID 129218580) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid
PubChem CID129218580
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid
SMILESC/C=C/C(=O)NCCC(N)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-2-3-7(11)10-5-4-6(9)8(12)13/h2-3,6H,4-5,9H2,1H3,(H,10,11)(H,12,13)/b3-2+
InChIKeyBXTRGIKKJZVRSK-NSCUHMNNSA-N
XLogP-0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid
CID 87289621
N-(7-methyloctyl)but-2-enamide
CID 112727082
(2S)-2-amino-4-(3,3-dimethylbutanoylamino)butanoic acid
CID 88580674
(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
CID 87358924
(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 118636425
2-aminohept-5-enoic acid
CID 54178727
(2R)-2-amino-4-(ethylamino)butanoic acid
CID 44891253
(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
CID 11641210
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2R)-2-amino-4-(2-oxoethylamino)butanoic acid;(2S)-2-amino-4-(2-oxoethylamino)butanoic acid
CID 155390732
2-amino-4-ethylidenehept-5-enoic acid
CID 123282783

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid (CID 129218580) is 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid is C/C=C/C(=O)NCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid?
The InChIKey is BXTRGIKKJZVRSK-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-3-7(11)10-5-4-6(9)8(12)13/h2-3,6H,4-5,9H2,1H3,(H,10,11)(H,12,13)/b3-2+.
What are the key properties of 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid?
2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid has a molecular weight of 186.21 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 129218580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).