methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate

C28H41NO6S — CID 10391930

About methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate (PubChem CID 10391930) has the molecular formula C28H41NO6S and a molecular weight of 519.70 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
• PubChem CID: 10391930
• Molecular Formula: C28H41NO6S
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.27
• IUPAC Name: methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
• SMILES: CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)N[C@@H](CO)C(=O)OC)s1
• InChI: InChI=1S/C28H41NO6S/c1-9-28(10-2,19-11-12-21(17(3)13-19)35-16-22(31)27(5,6)7)23-14-18(4)24(36-23)25(32)29-20(15-30)26(33)34-8/h11-14,20,22,30-31H,9-10,15-16H2,1-8H3,(H,29,32)/t20-,22?/m0/s1
• InChIKey: ALZQZRPYDXWIKR-AIBWNMTMSA-N
• XLogP: 4.52
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate (CID 10391930) is methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)N[C@@H](CO)C(=O)OC)s1.

What is the InChIKey of methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate?

The InChIKey is ALZQZRPYDXWIKR-AIBWNMTMSA-N. The full InChI is InChI=1S/C28H41NO6S/c1-9-28(10-2,19-11-12-21(17(3)13-19)35-16-22(31)27(5,6)7)23-14-18(4)24(36-23)25(32)29-20(15-30)26(33)34-8/h11-14,20,22,30-31H,9-10,15-16H2,1-8H3,(H,29,32)/t20-,22?/m0/s1.

What are the key properties of methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate?

methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate has a molecular weight of 519.70 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 10391930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).