[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate

C28H41NO4S — CID 10896238

IUPAC[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate
SMILESCCC(=O)O[C@H](c1ccccc1)[C@H](C)N(C)S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C28H41NO4S/c1-10-26(30)33-27(22-14-12-11-13-15-22)21(8)29(9)34(31,32)28-24(19(4)5)16-23(18(2)3)17-25(28)20(6)7/h11-21,27H,10H2,1-9H3/t21-,27-/m0/s1
InChIKeyHFGCLABJZRVNOU-IDISGSTGSA-N
MW487.71 g/mol
LogP6.76
Rot. Bonds10

About [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate

[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate (PubChem CID 10896238) has the molecular formula C28H41NO4S and a molecular weight of 487.71 g/mol. Its IUPAC name is [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate
PubChem CID10896238
Molecular FormulaC28H41NO4S
Molecular Weight487.71 g/mol
Exact Mass487.28
IUPAC Name[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate
SMILESCCC(=O)O[C@H](c1ccccc1)[C@H](C)N(C)S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C28H41NO4S/c1-10-26(30)33-27(22-14-12-11-13-15-22)21(8)29(9)34(31,32)28-24(19(4)5)16-23(18(2)3)17-25(28)20(6)7/h11-21,27H,10H2,1-9H3/t21-,27-/m0/s1
InChIKeyHFGCLABJZRVNOU-IDISGSTGSA-N
XLogP6.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate?
The IUPAC name of [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate (CID 10896238) is [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate.
What is the SMILES notation for [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate?
The canonical SMILES for [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate is CCC(=O)O[C@H](c1ccccc1)[C@H](C)N(C)S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate?
The InChIKey is HFGCLABJZRVNOU-IDISGSTGSA-N. The full InChI is InChI=1S/C28H41NO4S/c1-10-26(30)33-27(22-14-12-11-13-15-22)21(8)29(9)34(31,32)28-24(19(4)5)16-23(18(2)3)17-25(28)20(6)7/h11-21,27H,10H2,1-9H3/t21-,27-/m0/s1.
What are the key properties of [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate?
[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate has a molecular weight of 487.71 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate is sourced from PubChem (CID 10896238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).