3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid

C30H37NO5S — CID 59355954

IUPAC3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid
SMILESCc1cc(OC(c2ccc(C(=O)NCC(O)C(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H37NO5S/c1-17(2)27(24-12-13-25(37-24)28(33)31-16-23(32)29(34)35)36-22-14-18(3)26(19(4)15-22)20-8-10-21(11-9-20)30(5,6)7/h8-15,17,23,27,32H,16H2,1-7H3,(H,31,33)(H,34,35)
InChIKeyHSTQHBMADMFCKR-UHFFFAOYSA-N
MW523.70 g/mol
LogP6.28
Rot. Bonds9

About 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid

3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid (PubChem CID 59355954) has the molecular formula C30H37NO5S and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid
PubChem CID59355954
Molecular FormulaC30H37NO5S
Molecular Weight523.70 g/mol
Exact Mass523.24
IUPAC Name3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid
SMILESCc1cc(OC(c2ccc(C(=O)NCC(O)C(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H37NO5S/c1-17(2)27(24-12-13-25(37-24)28(33)31-16-23(32)29(34)35)36-22-14-18(3)26(19(4)15-22)20-8-10-21(11-9-20)30(5,6)7/h8-15,17,23,27,32H,16H2,1-7H3,(H,31,33)(H,34,35)
InChIKeyHSTQHBMADMFCKR-UHFFFAOYSA-N
XLogP6.28
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid (CID 59355954) is 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid is Cc1cc(OC(c2ccc(C(=O)NCC(O)C(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid?
The InChIKey is HSTQHBMADMFCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5S/c1-17(2)27(24-12-13-25(37-24)28(33)31-16-23(32)29(34)35)36-22-14-18(3)26(19(4)15-22)20-8-10-21(11-9-20)30(5,6)7/h8-15,17,23,27,32H,16H2,1-7H3,(H,31,33)(H,34,35).
What are the key properties of 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid?
3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid has a molecular weight of 523.70 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59355954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).