2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid

C15H22N2O3S — CID 122100561

IUPAC2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid
SMILESCc1sc(NC(=O)CN(C2CC2)C(C)C(=O)O)c(C)c1C
InChIInChI=1S/C15H22N2O3S/c1-8-9(2)14(21-11(8)4)16-13(18)7-17(12-5-6-12)10(3)15(19)20/h10,12H,5-7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyLEQFJOPCGVKHII-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.55
Rot. Bonds6

About 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid

2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid (PubChem CID 122100561) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid
PubChem CID122100561
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid
SMILESCc1sc(NC(=O)CN(C2CC2)C(C)C(=O)O)c(C)c1C
InChIInChI=1S/C15H22N2O3S/c1-8-9(2)14(21-11(8)4)16-13(18)7-17(12-5-6-12)10(3)15(19)20/h10,12H,5-7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyLEQFJOPCGVKHII-UHFFFAOYSA-N
XLogP2.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclopropyl(2-hydroxyethyl)amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 111487456
2-[cyclopropyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]amino]propanoic acid
CID 122083148
2-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 122083115
2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083127
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083120
2-[cyclopropyl-[2-(2,4-dichloroanilino)-2-oxoethyl]amino]propanoic acid
CID 122100904
2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100876
2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 122100767
2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 122100893
2-[(2-hydroxycyclopentyl)methyl-methylamino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 109397793
2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid
CID 122100507
2-[cyclopropyl-[2-(dipropylamino)-2-oxoethyl]amino]propanoic acid
CID 122083036

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid (CID 122100561) is 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid is Cc1sc(NC(=O)CN(C2CC2)C(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid?
The InChIKey is LEQFJOPCGVKHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-8-9(2)14(21-11(8)4)16-13(18)7-17(12-5-6-12)10(3)15(19)20/h10,12H,5-7H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid?
2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-oxo-2-[(3,4,5-trimethylthiophen-2-yl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 122100561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).