2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid

C23H31NO6S — CID 123341177

IUPAC2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C(CO)C(=O)O
InChIInChI=1S/C23H31NO6S/c1-14-6-8-15(9-7-14)20(26)24(18(13-25)21(27)28)17-12-16(10-11-23(2,3)4)31-19(17)22(29)30-5/h12,14-15,18,25H,6-9,13H2,1-5H3,(H,27,28)
InChIKeyUSXQUNVHVCKQOW-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.54
Rot. Bonds6

About 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid

2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 123341177) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
PubChem CID123341177
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C(CO)C(=O)O
InChIInChI=1S/C23H31NO6S/c1-14-6-8-15(9-7-14)20(26)24(18(13-25)21(27)28)17-12-16(10-11-23(2,3)4)31-19(17)22(29)30-5/h12,14-15,18,25H,6-9,13H2,1-5H3,(H,27,28)
InChIKeyUSXQUNVHVCKQOW-UHFFFAOYSA-N
XLogP3.54
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.54
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

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 58113868
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562
5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56598286
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-oxobutan-2-yl]amino]thiophene-2-carboxylate
CID 123914512
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate
CID 66652389
methyl 3-[cyclohex-3-en-1-yl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86711779
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
CID 58114110
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 71240639
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
3-[[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56597708
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 66655992
methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
CID 143672558

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid (CID 123341177) is 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C(CO)C(=O)O.
What is the InChIKey of 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is USXQUNVHVCKQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-14-6-8-15(9-7-14)20(26)24(18(13-25)21(27)28)17-12-16(10-11-23(2,3)4)31-19(17)22(29)30-5/h12,14-15,18,25H,6-9,13H2,1-5H3,(H,27,28).
What are the key properties of 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid?
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 449.57 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 123341177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).