2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid

C15H22N2O3S — CID 79791958

IUPAC2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid
SMILESC=CCN(Cc1cccs1)C(=O)CNC(C)(CC)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-8-17(11-12-7-6-9-21-12)13(18)10-16-15(3,5-2)14(19)20/h4,6-7,9,16H,1,5,8,10-11H2,2-3H3,(H,19,20)
InChIKeyOTVCSJYAJNKWOF-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.11
Rot. Bonds9

About 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid

2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid (PubChem CID 79791958) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid
PubChem CID79791958
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid
SMILESC=CCN(Cc1cccs1)C(=O)CNC(C)(CC)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-8-17(11-12-7-6-9-21-12)13(18)10-16-15(3,5-2)14(19)20/h4,6-7,9,16H,1,5,8,10-11H2,2-3H3,(H,19,20)
InChIKeyOTVCSJYAJNKWOF-UHFFFAOYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]benzamide
CID 31330549
2-[(2-phenoxyacetyl)amino]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 31330766
2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid
CID 43238313
2-(4-methylphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 67511579
2-(1-hydroxypropan-2-ylsulfanyl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 113244573
2-iodo-N-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]benzamide
CID 31330561
2-ethyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
CID 79803856
2-(4-methoxyphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 78801568
N-benzyl-2-(prop-2-enylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 4573039
2-(1H-indol-3-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 43017580
N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]acetamide
CID 8710067
3-[4-(methylsulfamoyl)phenyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 51207453

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid (CID 79791958) is 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid is C=CCN(Cc1cccs1)C(=O)CNC(C)(CC)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid?
The InChIKey is OTVCSJYAJNKWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-8-17(11-12-7-6-9-21-12)13(18)10-16-15(3,5-2)14(19)20/h4,6-7,9,16H,1,5,8,10-11H2,2-3H3,(H,19,20).
What are the key properties of 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid?
2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]amino]butanoic acid is sourced from PubChem (CID 79791958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).