(2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid

C12H20N2O4 — CID 155654908

IUPAC(2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
SMILESCNCCCC[C@H](NC(=O)/C=C/C(C)=O)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-9(15)6-7-11(16)14-10(12(17)18)5-3-4-8-13-2/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,16)(H,17,18)/b7-6+/t10-/m0/s1
InChIKeyYXCCBTSLOVCYRS-FGEFZZPRSA-N
MW256.30 g/mol
LogP0.09
Rot. Bonds9

About (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid

(2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid (PubChem CID 155654908) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
PubChem CID155654908
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
SMILESCNCCCC[C@H](NC(=O)/C=C/C(C)=O)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-9(15)6-7-11(16)14-10(12(17)18)5-3-4-8-13-2/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,16)(H,17,18)/b7-6+/t10-/m0/s1
InChIKeyYXCCBTSLOVCYRS-FGEFZZPRSA-N
XLogP0.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid (CID 155654908) is (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid is CNCCCC[C@H](NC(=O)/C=C/C(C)=O)C(=O)O.
What is the InChIKey of (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid?
The InChIKey is YXCCBTSLOVCYRS-FGEFZZPRSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9(15)6-7-11(16)14-10(12(17)18)5-3-4-8-13-2/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,16)(H,17,18)/b7-6+/t10-/m0/s1.
What are the key properties of (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid?
(2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 155654908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).