[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

C24H37NO7 — CID 90727747

IUPAC[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc([C@H](O)CN(C(=O)OC(C)(C)C)C(C)C)cc1OC(=O)C(C)C
InChIInChI=1S/C24H37NO7/c1-14(2)21(27)30-19-11-10-17(12-20(19)31-22(28)15(3)4)18(26)13-25(16(5)6)23(29)32-24(7,8)9/h10-12,14-16,18,26H,13H2,1-9H3/t18-/m1/s1
InChIKeyZONCULKNXDBQBZ-GOSISDBHSA-N
MW451.56 g/mol
LogP4.49
Rot. Bonds8

About [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (PubChem CID 90727747) has the molecular formula C24H37NO7 and a molecular weight of 451.56 g/mol. Its IUPAC name is [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
PubChem CID90727747
Molecular FormulaC24H37NO7
Molecular Weight451.56 g/mol
Exact Mass451.26
IUPAC Name[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc([C@H](O)CN(C(=O)OC(C)(C)C)C(C)C)cc1OC(=O)C(C)C
InChIInChI=1S/C24H37NO7/c1-14(2)21(27)30-19-11-10-17(12-20(19)31-22(28)15(3)4)18(26)13-25(16(5)6)23(29)32-24(7,8)9/h10-12,14-16,18,26H,13H2,1-9H3/t18-/m1/s1
InChIKeyZONCULKNXDBQBZ-GOSISDBHSA-N
XLogP4.49
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-N-propan-2-ylcarbamate
CID 54372955
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
CID 170835837
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095
[4-fluoro-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90032210
tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
CID 86705525
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate
CID 67439787

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (CID 90727747) is [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc([C@H](O)CN(C(=O)OC(C)(C)C)C(C)C)cc1OC(=O)C(C)C.
What is the InChIKey of [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is ZONCULKNXDBQBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H37NO7/c1-14(2)21(27)30-19-11-10-17(12-20(19)31-22(28)15(3)4)18(26)13-25(16(5)6)23(29)32-24(7,8)9/h10-12,14-16,18,26H,13H2,1-9H3/t18-/m1/s1.
What are the key properties of [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 451.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 90727747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).