tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate

C28H31NO6 — CID 146553273

IUPACtert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate
SMILESCC1=C(CCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31NO6/c1-17-20(26(33)22-9-6-5-8-21(22)25(17)32)10-7-11-24(31)29-23(27(34)35-28(2,3)4)16-18-12-14-19(30)15-13-18/h5-6,8-9,12-15,23,30H,7,10-11,16H2,1-4H3,(H,29,31)/t23-/m0/s1
InChIKeyCICAWKDLJLULRQ-QHCPKHFHSA-N
MW477.56 g/mol
LogP4.33
Rot. Bonds8

About tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate

tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate (PubChem CID 146553273) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate
PubChem CID146553273
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Nametert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate
SMILESCC1=C(CCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31NO6/c1-17-20(26(33)22-9-6-5-8-21(22)25(17)32)10-7-11-24(31)29-23(27(34)35-28(2,3)4)16-18-12-14-19(30)15-13-18/h5-6,8-9,12-15,23,30H,7,10-11,16H2,1-4H3,(H,29,31)/t23-/m0/s1
InChIKeyCICAWKDLJLULRQ-QHCPKHFHSA-N
XLogP4.33
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate (CID 146553273) is tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate is CC1=C(CCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate?
The InChIKey is CICAWKDLJLULRQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31NO6/c1-17-20(26(33)22-9-6-5-8-21(22)25(17)32)10-7-11-24(31)29-23(27(34)35-28(2,3)4)16-18-12-14-19(30)15-13-18/h5-6,8-9,12-15,23,30H,7,10-11,16H2,1-4H3,(H,29,31)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate?
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate has a molecular weight of 477.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate is sourced from PubChem (CID 146553273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).