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

C28H41NO5S — CID 10345988

IUPACmethyl (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)N[C@H](C)C(=O)OC)s1
InChIInChI=1S/C28H41NO5S/c1-10-28(11-2,20-12-13-21(17(3)14-20)34-16-22(30)27(6,7)8)23-15-18(4)24(35-23)25(31)29-19(5)26(32)33-9/h12-15,19,22,30H,10-11,16H2,1-9H3,(H,29,31)/t19-,22?/m1/s1
InChIKeyQREKWHPZMNVQHO-LCQOSCCDSA-N
MW503.71 g/mol
LogP5.55
Rot. Bonds10

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

methyl (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate (PubChem CID 10345988) has the molecular formula C28H41NO5S and a molecular weight of 503.71 g/mol. Its IUPAC name is methyl (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
PubChem CID10345988
Molecular FormulaC28H41NO5S
Molecular Weight503.71 g/mol
Exact Mass503.27
IUPAC Namemethyl (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)N[C@H](C)C(=O)OC)s1
InChIInChI=1S/C28H41NO5S/c1-10-28(11-2,20-12-13-21(17(3)14-20)34-16-22(30)27(6,7)8)23-15-18(4)24(35-23)25(31)29-19(5)26(32)33-9/h12-15,19,22,30H,10-11,16H2,1-9H3,(H,29,31)/t19-,22?/m1/s1
InChIKeyQREKWHPZMNVQHO-LCQOSCCDSA-N
XLogP5.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-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 (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate (CID 10345988) is methyl (2R)-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 (2R)-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 (2R)-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](C)C(=O)OC)s1.
What is the InChIKey of methyl (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate?
The InChIKey is QREKWHPZMNVQHO-LCQOSCCDSA-N. The full InChI is InChI=1S/C28H41NO5S/c1-10-28(11-2,20-12-13-21(17(3)14-20)34-16-22(30)27(6,7)8)23-15-18(4)24(35-23)25(31)29-19(5)26(32)33-9/h12-15,19,22,30H,10-11,16H2,1-9H3,(H,29,31)/t19-,22?/m1/s1.
What are the key properties of methyl (2R)-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate?
methyl (2R)-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 503.71 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-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 10345988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).