4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid

C32H39NO7S — CID 152721730

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1cc(-c2ccc(CCN(C[C@](C)(O)c3ccccc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C32H39NO7S/c1-22(2)41(38,39)28-20-25(16-17-27(28)29(34)35)24-14-12-23(13-15-24)18-19-33(30(36)40-31(3,4)5)21-32(6,37)26-10-8-7-9-11-26/h7-17,20,22,37H,18-19,21H2,1-6H3,(H,34,35)/t32-/m0/s1
InChIKeyZVTRWPAEUPSKOC-YTTGMZPUSA-N
MW581.73 g/mol
LogP5.92
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid (PubChem CID 152721730) has the molecular formula C32H39NO7S and a molecular weight of 581.73 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
PubChem CID152721730
Molecular FormulaC32H39NO7S
Molecular Weight581.73 g/mol
Exact Mass581.24
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1cc(-c2ccc(CCN(C[C@](C)(O)c3ccccc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C32H39NO7S/c1-22(2)41(38,39)28-20-25(16-17-27(28)29(34)35)24-14-12-23(13-15-24)18-19-33(30(36)40-31(3,4)5)21-32(6,37)26-10-8-7-9-11-26/h7-17,20,22,37H,18-19,21H2,1-6H3,(H,34,35)/t32-/m0/s1
InChIKeyZVTRWPAEUPSKOC-YTTGMZPUSA-N
XLogP5.92
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid (CID 152721730) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid is CC(C)S(=O)(=O)c1cc(-c2ccc(CCN(C[C@](C)(O)c3ccccc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The InChIKey is ZVTRWPAEUPSKOC-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H39NO7S/c1-22(2)41(38,39)28-20-25(16-17-27(28)29(34)35)24-14-12-23(13-15-24)18-19-33(30(36)40-31(3,4)5)21-32(6,37)26-10-8-7-9-11-26/h7-17,20,22,37H,18-19,21H2,1-6H3,(H,34,35)/t32-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid has a molecular weight of 581.73 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid is sourced from PubChem (CID 152721730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).