3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid

C30H37NO4S — CID 67484636

IUPAC3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OCC(C)(C)Cc2ccc(C(=O)NCCC(=O)O)s2)ccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H37NO4S/c1-20-17-23(11-13-25(20)21-7-9-22(10-8-21)29(2,3)4)35-19-30(5,6)18-24-12-14-26(36-24)28(34)31-16-15-27(32)33/h7-14,17H,15-16,18-19H2,1-6H3,(H,31,34)(H,32,33)
InChIKeyMOJMTMFUKFIWHA-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.87
Rot. Bonds10

About 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67484636) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID67484636
Molecular FormulaC30H37NO4S
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Name3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OCC(C)(C)Cc2ccc(C(=O)NCCC(=O)O)s2)ccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H37NO4S/c1-20-17-23(11-13-25(20)21-7-9-22(10-8-21)29(2,3)4)35-19-30(5,6)18-24-12-14-26(36-24)28(34)31-16-15-27(32)33/h7-14,17H,15-16,18-19H2,1-6H3,(H,31,34)(H,32,33)
InChIKeyMOJMTMFUKFIWHA-UHFFFAOYSA-N
XLogP6.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67484636) is 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(OCC(C)(C)Cc2ccc(C(=O)NCCC(=O)O)s2)ccc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is MOJMTMFUKFIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-20-17-23(11-13-25(20)21-7-9-22(10-8-21)29(2,3)4)35-19-30(5,6)18-24-12-14-26(36-24)28(34)31-16-15-27(32)33/h7-14,17H,15-16,18-19H2,1-6H3,(H,31,34)(H,32,33).
What are the key properties of 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 507.70 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67484636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).