3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid

C10H15NO5 — CID 87298363

IUPAC3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C10H15NO5/c1-6(4-7(12)13)9(16)11-10(2,3)5-8(14)15/h1,4-5H2,2-3H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyZHMRQFIFLWLSOA-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.39
Rot. Bonds6

About 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid

3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid (PubChem CID 87298363) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid
PubChem CID87298363
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C10H15NO5/c1-6(4-7(12)13)9(16)11-10(2,3)5-8(14)15/h1,4-5H2,2-3H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyZHMRQFIFLWLSOA-UHFFFAOYSA-N
XLogP0.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.39
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid?
The IUPAC name of 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid (CID 87298363) is 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid.
What is the SMILES notation for 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid?
The canonical SMILES for 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid?
The InChIKey is ZHMRQFIFLWLSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-6(4-7(12)13)9(16)11-10(2,3)5-8(14)15/h1,4-5H2,2-3H3,(H,11,16)(H,12,13)(H,14,15).
What are the key properties of 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid?
3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid has a molecular weight of 229.23 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-2-methylpropan-2-yl)carbamoyl]but-3-enoic acid is sourced from PubChem (CID 87298363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).