(2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid

C11H19NO5 — CID 155069613

IUPAC(2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)/C=C/C(O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(2)6-8(11(15)16)12-9(13)4-5-10(14)17-3/h4-5,7-9,12-13H,6H2,1-3H3,(H,15,16)/b5-4+/t8-,9?/m0/s1
InChIKeyPUMCIVUKQJXOME-HKGYXAODSA-N
MW245.28 g/mol
LogP0.12
Rot. Bonds7

About (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid

(2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid (PubChem CID 155069613) has the molecular formula C11H19NO5 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid
PubChem CID155069613
Molecular FormulaC11H19NO5
Molecular Weight245.28 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)/C=C/C(O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(2)6-8(11(15)16)12-9(13)4-5-10(14)17-3/h4-5,7-9,12-13H,6H2,1-3H3,(H,15,16)/b5-4+/t8-,9?/m0/s1
InChIKeyPUMCIVUKQJXOME-HKGYXAODSA-N
XLogP0.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid (CID 155069613) is (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid is COC(=O)/C=C/C(O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid?
The InChIKey is PUMCIVUKQJXOME-HKGYXAODSA-N. The full InChI is InChI=1S/C11H19NO5/c1-7(2)6-8(11(15)16)12-9(13)4-5-10(14)17-3/h4-5,7-9,12-13H,6H2,1-3H3,(H,15,16)/b5-4+/t8-,9?/m0/s1.
What are the key properties of (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid has a molecular weight of 245.28 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155069613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).