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

C12H20N2O4 — CID 90240667

IUPAC5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid
SMILESCCC/C=C(\C)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-3-4-5-8(2)11(16)14-9(12(17)18)6-7-10(13)15/h5,9H,3-4,6-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/b8-5+
InChIKeySSZJPEOZVLEULC-VMPITWQZSA-N
MW256.30 g/mol
LogP0.57
Rot. Bonds8

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

5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 90240667) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid
PubChem CID90240667
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid
SMILESCCC/C=C(\C)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-3-4-5-8(2)11(16)14-9(12(17)18)6-7-10(13)15/h5,9H,3-4,6-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/b8-5+
InChIKeySSZJPEOZVLEULC-VMPITWQZSA-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'}

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Related Compounds

(2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid
CID 90241030
5-amino-2-[[(E)-hex-2-enoyl]amino]-5-oxopentanoic acid
CID 90241552
(2R)-2-(2-methylpent-2-enoylamino)pentanoic acid
CID 107562969
(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid
CID 114004611
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(prop-1-en-2-ylamino)pentanoic acid
CID 142578734
CID 175770301
CID 175770301
(2S)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104203
(2S)-5-amino-5-oxo-2-[(2-propoxyacetyl)amino]pentanoic acid
CID 107937845

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid (CID 90240667) is 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid is CCC/C=C(\C)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is SSZJPEOZVLEULC-VMPITWQZSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-4-5-8(2)11(16)14-9(12(17)18)6-7-10(13)15/h5,9H,3-4,6-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/b8-5+.
What are the key properties of 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[(E)-2-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 5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90240667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).