methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate

C11H19NO4 — CID 16758352

IUPACmethyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)CO
InChIInChI=1S/C11H19NO4/c1-8(7-13)5-4-6-10(14)12-9(2)11(15)16-3/h4-5,8-9,13H,6-7H2,1-3H3,(H,12,14)/b5-4-/t8-,9+/m1/s1
InChIKeyGKFXDYKSKBKXTA-KHTCFXRASA-N
MW229.28 g/mol
LogP0.24
Rot. Bonds6

About methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate

methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate (PubChem CID 16758352) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate
PubChem CID16758352
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)CO
InChIInChI=1S/C11H19NO4/c1-8(7-13)5-4-6-10(14)12-9(2)11(15)16-3/h4-5,8-9,13H,6-7H2,1-3H3,(H,12,14)/b5-4-/t8-,9+/m1/s1
InChIKeyGKFXDYKSKBKXTA-KHTCFXRASA-N
XLogP0.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate (CID 16758352) is methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)CO.
What is the InChIKey of methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate?
The InChIKey is GKFXDYKSKBKXTA-KHTCFXRASA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(7-13)5-4-6-10(14)12-9(2)11(15)16-3/h4-5,8-9,13H,6-7H2,1-3H3,(H,12,14)/b5-4-/t8-,9+/m1/s1.
What are the key properties of methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate?
methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate has a molecular weight of 229.28 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate is sourced from PubChem (CID 16758352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).