4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid

C9H16N2O3 — CID 43473432

IUPAC4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
SMILESC=CCNC(=O)CNCCCC(=O)O
InChIInChI=1S/C9H16N2O3/c1-2-5-11-8(12)7-10-6-3-4-9(13)14/h2,10H,1,3-7H2,(H,11,12)(H,13,14)
InChIKeyLUNVZRARRMAHQW-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.26
Rot. Bonds8

About 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid

4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid (PubChem CID 43473432) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
PubChem CID43473432
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
SMILESC=CCNC(=O)CNCCCC(=O)O
InChIInChI=1S/C9H16N2O3/c1-2-5-11-8(12)7-10-6-3-4-9(13)14/h2,10H,1,3-7H2,(H,11,12)(H,13,14)
InChIKeyLUNVZRARRMAHQW-UHFFFAOYSA-N
XLogP-0.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Stk003242
CID 5157666
1-[2-Oxo-2-(prop-2-enylamino)ethyl]piperidine-4-carboxylic acid
CID 22322911
1-[2-Oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 54095787
4-[[2-[[2-[(2-Amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]butanoic acid
CID 86108729
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833
4-[4-[[2-(Ethylamino)acetyl]amino]butanoylamino]butanoic acid
CID 129151246
4-[[2-[3-(2-Methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid
CID 129156825
4-[[2-[[(Z)-but-2-en-2-yl]amino]acetyl]amino]butanoic acid
CID 132263640
4-[Bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134294551
4-[2-Aminoethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134298275
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 134329085
2-Methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 138736804

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid (CID 43473432) is 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid is C=CCNC(=O)CNCCCC(=O)O.
What is the InChIKey of 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid?
The InChIKey is LUNVZRARRMAHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-5-11-8(12)7-10-6-3-4-9(13)14/h2,10H,1,3-7H2,(H,11,12)(H,13,14).
What are the key properties of 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid?
4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 43473432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).