3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid

C10H15NO5 — CID 82326154

IUPAC3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C10H15NO5/c1-7(2)5-8(12)11(6-10(15)16)4-3-9(13)14/h5H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQNCSTPZDGIFPBY-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.34
Rot. Bonds6

About 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid

3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid (PubChem CID 82326154) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid
PubChem CID82326154
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C10H15NO5/c1-7(2)5-8(12)11(6-10(15)16)4-3-9(13)14/h5H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQNCSTPZDGIFPBY-UHFFFAOYSA-N
XLogP0.34
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.34
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

3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326207
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[carboxymethyl(2-methylprop-2-enyl)amino]propanoic acid
CID 82329721
2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid
CID 89333212
6-methyl-4-oxohept-5-enoic acid
CID 54106294
2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid
CID 82326197
3-[acetyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl(2-oxopropyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58536616
2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid
CID 82326196
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
CID 57237398
3-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325823

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid (CID 82326154) is 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid is CC(C)=CC(=O)N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid?
The InChIKey is QNCSTPZDGIFPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-7(2)5-8(12)11(6-10(15)16)4-3-9(13)14/h5H,3-4,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid?
3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid has a molecular weight of 229.23 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 82326154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).