(E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid

C8H13NO4 — CID 60940516

IUPAC(E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CO)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,5-10)9-6(11)3-4-7(12)13/h3-4,10H,5H2,1-2H3,(H,9,11)(H,12,13)/b4-3+
InChIKeyIPTFJBMMYFOJMD-ONEGZZNKSA-N
MW187.19 g/mol
LogP-0.49
Rot. Bonds4

About (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 60940516) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID60940516
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CO)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,5-10)9-6(11)3-4-7(12)13/h3-4,10H,5H2,1-2H3,(H,9,11)(H,12,13)/b4-3+
InChIKeyIPTFJBMMYFOJMD-ONEGZZNKSA-N
XLogP-0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.49
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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Related Compounds

4-(Tert-butylamino)-4-oxo-2-butenoic acid
CID 5356375
4-(Tert-butylamino)-4-oxobut-2-enoic acid
CID 244592
(E)-4-(tert-butylamino)-4-oxobut-2-enoic acid
CID 6178598
(Z)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
CID 57646058
(Z)-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 57646060
(Z)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 57646074
(Z)-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 57646078
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
CID 76574875
4-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 76574876
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 76574877
4-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 76574878
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide
CID 87077819

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid (CID 60940516) is (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid is CC(C)(CO)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is IPTFJBMMYFOJMD-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2,5-10)9-6(11)3-4-7(12)13/h3-4,10H,5H2,1-2H3,(H,9,11)(H,12,13)/b4-3+.
What are the key properties of (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60940516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).