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

C14H28N2O4 — CID 158145845

IUPACmethane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
SMILESC.C.CN[C@@H](CCCCNC(=O)/C=C/C(C)=O)C(=O)O
InChIInChI=1S/C12H20N2O4.2CH4/c1-9(15)6-7-11(16)14-8-4-3-5-10(13-2)12(17)18;;/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,16)(H,17,18);2*1H4/b7-6+;;/t10-;;/m0../s1
InChIKeyFUMVELCBMKXHNC-HZFPXHNJSA-N
MW288.39 g/mol
LogP1.36
Rot. Bonds9

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

methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid (PubChem CID 158145845) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Namemethane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
PubChem CID158145845
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namemethane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
SMILESC.C.CN[C@@H](CCCCNC(=O)/C=C/C(C)=O)C(=O)O
InChIInChI=1S/C12H20N2O4.2CH4/c1-9(15)6-7-11(16)14-8-4-3-5-10(13-2)12(17)18;;/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,16)(H,17,18);2*1H4/b7-6+;;/t10-;;/m0../s1
InChIKeyFUMVELCBMKXHNC-HZFPXHNJSA-N
XLogP1.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.36
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 methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid?
The IUPAC name of methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid (CID 158145845) is methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid?
The canonical SMILES for methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid is C.C.CN[C@@H](CCCCNC(=O)/C=C/C(C)=O)C(=O)O.
What is the InChIKey of methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid?
The InChIKey is FUMVELCBMKXHNC-HZFPXHNJSA-N. The full InChI is InChI=1S/C12H20N2O4.2CH4/c1-9(15)6-7-11(16)14-8-4-3-5-10(13-2)12(17)18;;/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,16)(H,17,18);2*1H4/b7-6+;;/t10-;;/m0../s1.
What are the key properties of methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid?
methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 158145845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).