4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid

C9H15NO4 — CID 79254729

IUPAC4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)[C@@H](CO)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO4/c1-6(2)7(5-11)10-8(12)3-4-9(13)14/h3-4,6-7,11H,5H2,1-2H3,(H,10,12)(H,13,14)/t7-/m1/s1
InChIKeyZWVYJPSPHQGUQX-SSDOTTSWSA-N
MW201.22 g/mol
LogP-0.24
Rot. Bonds5

About 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 79254729) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID79254729
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)[C@@H](CO)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO4/c1-6(2)7(5-11)10-8(12)3-4-9(13)14/h3-4,6-7,11H,5H2,1-2H3,(H,10,12)(H,13,14)/t7-/m1/s1
InChIKeyZWVYJPSPHQGUQX-SSDOTTSWSA-N
XLogP-0.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.24
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 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid (CID 79254729) is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid is CC(C)[C@@H](CO)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZWVYJPSPHQGUQX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(2)7(5-11)10-8(12)3-4-9(13)14/h3-4,6-7,11H,5H2,1-2H3,(H,10,12)(H,13,14)/t7-/m1/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 79254729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).