(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate

C12H19N2O4- — CID 134820072

IUPAC(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate
SMILESCCC/C(C)=C/C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]
InChIInChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-1/b8-7+/t9-/m0/s1
InChIKeyAUBGCRXOZPJJJG-FLOXNTQESA-M
MW255.29 g/mol
LogP-0.77
Rot. Bonds8

About (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate

(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate (PubChem CID 134820072) has the molecular formula C12H19N2O4- and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate
PubChem CID134820072
Molecular FormulaC12H19N2O4-
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate
SMILESCCC/C(C)=C/C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]
InChIInChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-1/b8-7+/t9-/m0/s1
InChIKeyAUBGCRXOZPJJJG-FLOXNTQESA-M
XLogP-0.77
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate (CID 134820072) is (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate is CCC/C(C)=C/C(=O)N[C@@H](CCC(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate?
The InChIKey is AUBGCRXOZPJJJG-FLOXNTQESA-M. The full InChI is InChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-1/b8-7+/t9-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate?
(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate has a molecular weight of 255.29 g/mol, XLogP of -0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 134820072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).