2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid

C30H42N2O7S — CID 18673786

IUPAC2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid
SMILESCc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1-c1cccc(OCCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H42N2O7S/c1-21-19-23(22-13-15-32(16-14-22)40(36,37)30(5,6)27(33)34)11-12-26(21)24-9-8-10-25(20-24)38-18-17-31(7)28(35)39-29(2,3)4/h8-12,19-20,22H,13-18H2,1-7H3,(H,33,34)
InChIKeyNMIVSRAHJKNUQI-UHFFFAOYSA-N
MW574.74 g/mol
LogP5.28
Rot. Bonds9

About 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid

2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid (PubChem CID 18673786) has the molecular formula C30H42N2O7S and a molecular weight of 574.74 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid
PubChem CID18673786
Molecular FormulaC30H42N2O7S
Molecular Weight574.74 g/mol
Exact Mass574.27
IUPAC Name2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid
SMILESCc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1-c1cccc(OCCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H42N2O7S/c1-21-19-23(22-13-15-32(16-14-22)40(36,37)30(5,6)27(33)34)11-12-26(21)24-9-8-10-25(20-24)38-18-17-31(7)28(35)39-29(2,3)4/h8-12,19-20,22H,13-18H2,1-7H3,(H,33,34)
InChIKeyNMIVSRAHJKNUQI-UHFFFAOYSA-N
XLogP5.28
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid (CID 18673786) is 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid is Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1-c1cccc(OCCN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid?
The InChIKey is NMIVSRAHJKNUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O7S/c1-21-19-23(22-13-15-32(16-14-22)40(36,37)30(5,6)27(33)34)11-12-26(21)24-9-8-10-25(20-24)38-18-17-31(7)28(35)39-29(2,3)4/h8-12,19-20,22H,13-18H2,1-7H3,(H,33,34).
What are the key properties of 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid?
2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid has a molecular weight of 574.74 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 18673786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).