(Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid

C7H11NO4 — CID 59916282

IUPAC(Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCC(C)(O)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C7H11NO4/c1-7(2,12)8-5(9)3-4-6(10)11/h3-4,12H,1-2H3,(H,8,9)(H,10,11)/b4-3-
InChIKeyTWCSDDIOSKCHRQ-ARJAWSKDSA-N
MW173.17 g/mol
LogP-0.53
Rot. Bonds3

About (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid

(Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 59916282) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID59916282
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCC(C)(O)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C7H11NO4/c1-7(2,12)8-5(9)3-4-6(10)11/h3-4,12H,1-2H3,(H,8,9)(H,10,11)/b4-3-
InChIKeyTWCSDDIOSKCHRQ-ARJAWSKDSA-N
XLogP-0.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid (CID 59916282) is (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid is CC(C)(O)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is TWCSDDIOSKCHRQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H11NO4/c1-7(2,12)8-5(9)3-4-6(10)11/h3-4,12H,1-2H3,(H,8,9)(H,10,11)/b4-3-.
What are the key properties of (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid?
(Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 59916282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).