4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid

C12H22N2O3 — CID 65289786

IUPAC4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
SMILESC=CCNC(=O)CNCCC(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-7-14-11(15)9-13-8-6-10(2)4-5-12(16)17/h3,10,13H,1,4-9H2,2H3,(H,14,15)(H,16,17)
InChIKeyYDTOJPPDHNMTQQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.77
Rot. Bonds10

About 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid

4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid (PubChem CID 65289786) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
PubChem CID65289786
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
SMILESC=CCNC(=O)CNCCC(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-7-14-11(15)9-13-8-6-10(2)4-5-12(16)17/h3,10,13H,1,4-9H2,2H3,(H,14,15)(H,16,17)
InChIKeyYDTOJPPDHNMTQQ-UHFFFAOYSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289945
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
4-methyl-6-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]hexanoic acid
CID 65289853
4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
CID 65287842
N-prop-2-enyl-2-(propylamino)acetamide
CID 54819030
6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65287399
6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289979
6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289552
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
(2R)-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 83194745
6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid
CID 65287350
4-methyl-6-(2-sulfamoylethylamino)hexanoic acid
CID 114385390

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid?
The IUPAC name of 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid (CID 65289786) is 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid is C=CCNC(=O)CNCCC(C)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid?
The InChIKey is YDTOJPPDHNMTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-7-14-11(15)9-13-8-6-10(2)4-5-12(16)17/h3,10,13H,1,4-9H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid?
4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid is sourced from PubChem (CID 65289786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).