(E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid

C9H13NO6 — CID 175155336

IUPAC(E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid
SMILESCC(C)(CO)NC(=O)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO6/c1-9(2,4-11)10-7(14)5(8(15)16)3-6(12)13/h3,11H,4H2,1-2H3,(H,10,14)(H,12,13)(H,15,16)/b5-3+
InChIKeyOJEBTYWHCRWPDI-HWKANZROSA-N
MW231.20 g/mol
LogP-1.03
Rot. Bonds5

About (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid

(E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid (PubChem CID 175155336) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid
PubChem CID175155336
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid
SMILESCC(C)(CO)NC(=O)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO6/c1-9(2,4-11)10-7(14)5(8(15)16)3-6(12)13/h3,11H,4H2,1-2H3,(H,10,14)(H,12,13)(H,15,16)/b5-3+
InChIKeyOJEBTYWHCRWPDI-HWKANZROSA-N
XLogP-1.03
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid?
The IUPAC name of (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid (CID 175155336) is (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid is CC(C)(CO)NC(=O)/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid?
The InChIKey is OJEBTYWHCRWPDI-HWKANZROSA-N. The full InChI is InChI=1S/C9H13NO6/c1-9(2,4-11)10-7(14)5(8(15)16)3-6(12)13/h3,11H,4H2,1-2H3,(H,10,14)(H,12,13)(H,15,16)/b5-3+.
What are the key properties of (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid?
(E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid has a molecular weight of 231.20 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid is sourced from PubChem (CID 175155336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).