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

C12H20N2O4 — CID 87730065

IUPAC(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid
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)/b8-7+/t9-/m0/s1
InChIKeyAUBGCRXOZPJJJG-FLOXNTQESA-N
MW256.30 g/mol
LogP0.57
Rot. Bonds8

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

(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 87730065) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid
PubChem CID87730065
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid
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)/b8-7+/t9-/m0/s1
InChIKeyAUBGCRXOZPJJJG-FLOXNTQESA-N
XLogP0.57
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(S)-2,5-Dihydro-2,5-dioxo-alpha-amino-1-methylpyrrole-3-propanoic Acid
CID 9837054
(S)-2,5-Dihydro-2,5-dioxo-alpha-amino-1H-pyrrole-3-propanoic Acid
CID 10464987
N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
CID 134822212
(2R)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid
CID 10090255
(2S)-2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrol-3-yl]propanoic acid
CID 10399458
(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid
CID 10474028
N-arachidonoyl glutamine
CID 52922070
N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate
CID 134820072
N-acetylfusarinine
CID 172407942
(2S)-5-amino-2-[[(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-5-oxopentanoic acid
CID 44438298
((2E,4E,7Z)-deca-2,4,7-trienoyl)-L-glutamine
CID 138376559
((2E,4Z,7Z)-deca-2,4,7-trienoyl)-L-glutamine
CID 138376561

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid (CID 87730065) is (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid 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-oxopentanoic acid?
The InChIKey is AUBGCRXOZPJJJG-FLOXNTQESA-N. 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)/b8-7+/t9-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87730065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).