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[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C30H43NO5 — CID 121466081

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCC(CC)[C@@H](Oc1cccc(-c2ccccc2)c1)[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H43NO5/c1-9-22(10-2)27(35-25-18-14-17-24(19-25)23-15-12-11-13-16-23)21(5)34-28(32)26(20(3)4)31-29(33)36-30(6,7)8/h11-22,26-27H,9-10H2,1-8H3,(H,31,33)/t21-,26-,27-/m0/s1
InChIKeyXFQPDMJOUIXSLV-PUUVEUEGSA-N
MW497.68 g/mol
LogP7.02
Rot. Bonds11

About [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 121466081) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID121466081
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Name[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCC(CC)[C@@H](Oc1cccc(-c2ccccc2)c1)[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H43NO5/c1-9-22(10-2)27(35-25-18-14-17-24(19-25)23-15-12-11-13-16-23)21(5)34-28(32)26(20(3)4)31-29(33)36-30(6,7)8/h11-22,26-27H,9-10H2,1-8H3,(H,31,33)/t21-,26-,27-/m0/s1
InChIKeyXFQPDMJOUIXSLV-PUUVEUEGSA-N
XLogP7.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 121466081) is [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCC(CC)[C@@H](Oc1cccc(-c2ccccc2)c1)[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XFQPDMJOUIXSLV-PUUVEUEGSA-N. The full InChI is InChI=1S/C30H43NO5/c1-9-22(10-2)27(35-25-18-14-17-24(19-25)23-15-12-11-13-16-23)21(5)34-28(32)26(20(3)4)31-29(33)36-30(6,7)8/h11-22,26-27H,9-10H2,1-8H3,(H,31,33)/t21-,26-,27-/m0/s1.
What are the key properties of [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 497.68 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 121466081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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