3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid

C15H19NO5S — CID 66654999

IUPAC3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid
SMILESCOCC(Nc1cc(C#CC(C)C)sc1C(=O)OC)C(=O)O
InChIInChI=1S/C15H19NO5S/c1-9(2)5-6-10-7-11(13(22-10)15(19)21-4)16-12(8-20-3)14(17)18/h7,9,12,16H,8H2,1-4H3,(H,17,18)
InChIKeyVHQBYZQTTFUCJV-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.05
Rot. Bonds6

About 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid

3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid (PubChem CID 66654999) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid
PubChem CID66654999
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid
SMILESCOCC(Nc1cc(C#CC(C)C)sc1C(=O)OC)C(=O)O
InChIInChI=1S/C15H19NO5S/c1-9(2)5-6-10-7-11(13(22-10)15(19)21-4)16-12(8-20-3)14(17)18/h7,9,12,16H,8H2,1-4H3,(H,17,18)
InChIKeyVHQBYZQTTFUCJV-UHFFFAOYSA-N
XLogP2.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid
CID 123469541
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-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate
CID 66655476
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid
CID 107645191
2-(2-fluoro-4-methylanilino)-3-methoxypropanoic acid
CID 103236307
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
methyl 3-(1-hydroxypropan-2-ylamino)-5-phenylthiophene-2-carboxylate
CID 59752386
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-methoxy-2-[2-(2-methoxyethyl)anilino]propanoic acid
CID 103268791
methyl 5-(3,3-dimethylbut-1-ynyl)-3-formamidothiophene-2-carboxylate
CID 123523239

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid (CID 66654999) is 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid is COCC(Nc1cc(C#CC(C)C)sc1C(=O)OC)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid?
The InChIKey is VHQBYZQTTFUCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-9(2)5-6-10-7-11(13(22-10)15(19)21-4)16-12(8-20-3)14(17)18/h7,9,12,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid?
3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid has a molecular weight of 325.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid is sourced from PubChem (CID 66654999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).