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

C10H17NO4 — CID 102096046

IUPAC(E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)C[C@@H](CO)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(2)5-8(6-12)11-9(13)3-4-10(14)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,11,13)(H,14,15)/b4-3+/t8-/m0/s1
InChIKeyPPRVNEITUKVSNA-RTMURIBGSA-N
MW215.25 g/mol
LogP0.15
Rot. Bonds6

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

(E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 102096046) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID102096046
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)C[C@@H](CO)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(2)5-8(6-12)11-9(13)3-4-10(14)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,11,13)(H,14,15)/b4-3+/t8-/m0/s1
InChIKeyPPRVNEITUKVSNA-RTMURIBGSA-N
XLogP0.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.15
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 (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid (CID 102096046) is (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid is CC(C)C[C@@H](CO)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is PPRVNEITUKVSNA-RTMURIBGSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(2)5-8(6-12)11-9(13)3-4-10(14)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,11,13)(H,14,15)/b4-3+/t8-/m0/s1.
What are the key properties of (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 102096046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).