methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate

C11H13NO4 — CID 59316117

IUPACmethyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate
SMILESCOC(=O)C[C@H](O)C(=O)Nc1ccccc1
InChIInChI=1S/C11H13NO4/c1-16-10(14)7-9(13)11(15)12-8-5-3-2-4-6-8/h2-6,9,13H,7H2,1H3,(H,12,15)/t9-/m0/s1
InChIKeyAUQBCHDGTRAWRV-VIFPVBQESA-N
MW223.23 g/mol
LogP0.55
Rot. Bonds4

About methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate

methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate (PubChem CID 59316117) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate
PubChem CID59316117
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate
SMILESCOC(=O)C[C@H](O)C(=O)Nc1ccccc1
InChIInChI=1S/C11H13NO4/c1-16-10(14)7-9(13)11(15)12-8-5-3-2-4-6-8/h2-6,9,13H,7H2,1H3,(H,12,15)/t9-/m0/s1
InChIKeyAUQBCHDGTRAWRV-VIFPVBQESA-N
XLogP0.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate (CID 59316117) is methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate is COC(=O)C[C@H](O)C(=O)Nc1ccccc1.
What is the InChIKey of methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate?
The InChIKey is AUQBCHDGTRAWRV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-10(14)7-9(13)11(15)12-8-5-3-2-4-6-8/h2-6,9,13H,7H2,1H3,(H,12,15)/t9-/m0/s1.
What are the key properties of methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate?
methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate has a molecular weight of 223.23 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-anilino-3-hydroxy-4-oxobutanoate is sourced from PubChem (CID 59316117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).