2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid

C16H21NO4S — CID 123469541

IUPAC2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid
SMILESCCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-6-11(14(18)19)17-12-9-10(7-8-16(2,3)4)22-13(12)15(20)21-5/h9,11,17H,6H2,1-5H3,(H,18,19)
InChIKeyBEYIFZQFDKNFRT-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.21
Rot. Bonds5

About 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid

2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid (PubChem CID 123469541) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid
PubChem CID123469541
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid
SMILESCCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-6-11(14(18)19)17-12-9-10(7-8-16(2,3)4)22-13(12)15(20)21-5/h9,11,17H,6H2,1-5H3,(H,18,19)
InChIKeyBEYIFZQFDKNFRT-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid with MolForge

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Related Compounds

methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 66654810
methyl 5-(3,3-dimethylbut-1-ynyl)-3-formamidothiophene-2-carboxylate
CID 123523239
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate
CID 66655476
3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid
CID 66654999
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate
CID 67034337
3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate
CID 161363587
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
CID 123341177
methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 66655000
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate
CID 58360458
5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid
CID 66655674
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid?
The IUPAC name of 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid (CID 123469541) is 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid?
The canonical SMILES for 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid is CCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)O.
What is the InChIKey of 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid?
The InChIKey is BEYIFZQFDKNFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-6-11(14(18)19)17-12-9-10(7-8-16(2,3)4)22-13(12)15(20)21-5/h9,11,17H,6H2,1-5H3,(H,18,19).
What are the key properties of 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid?
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid has a molecular weight of 323.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid is sourced from PubChem (CID 123469541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).