(Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid

C7H11NO3 — CID 5355546

IUPAC(Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid
SMILESCC(C)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(2)8-6(9)3-4-7(10)11/h3-5H,1-2H3,(H,8,9)(H,10,11)/b4-3-
InChIKeyHPDQADRQTVTWTP-ARJAWSKDSA-N
MW157.17 g/mol
LogP0.15
Rot. Bonds3

About (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid

(Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid (PubChem CID 5355546) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid
PubChem CID5355546
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid
SMILESCC(C)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(2)8-6(9)3-4-7(10)11/h3-5H,1-2H3,(H,8,9)(H,10,11)/b4-3-
InChIKeyHPDQADRQTVTWTP-ARJAWSKDSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid (CID 5355546) is (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid is CC(C)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid?
The InChIKey is HPDQADRQTVTWTP-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(2)8-6(9)3-4-7(10)11/h3-5H,1-2H3,(H,8,9)(H,10,11)/b4-3-.
What are the key properties of (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid?
(Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 5355546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).