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

C28H31NO5 — CID 146503537

IUPACtert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
SMILESCC1=C(CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31NO5/c1-18-20(26(32)22-14-9-8-13-21(22)25(18)31)15-10-16-24(30)29-23(27(33)34-28(2,3)4)17-19-11-6-5-7-12-19/h5-9,11-14,23H,10,15-17H2,1-4H3,(H,29,30)/t23-/m0/s1
InChIKeyXURJVBCXIYLMNW-QHCPKHFHSA-N
MW461.56 g/mol
LogP4.62
Rot. Bonds8

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

tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate (PubChem CID 146503537) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
PubChem CID146503537
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Nametert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
SMILESCC1=C(CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31NO5/c1-18-20(26(32)22-14-9-8-13-21(22)25(18)31)15-10-16-24(30)29-23(27(33)34-28(2,3)4)17-19-11-6-5-7-12-19/h5-9,11-14,23H,10,15-17H2,1-4H3,(H,29,30)/t23-/m0/s1
InChIKeyXURJVBCXIYLMNW-QHCPKHFHSA-N
XLogP4.62
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate
CID 148567465
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
CID 68875721
(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
CID 149290429
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate (CID 146503537) is tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate is CC1=C(CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate?
The InChIKey is XURJVBCXIYLMNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31NO5/c1-18-20(26(32)22-14-9-8-13-21(22)25(18)31)15-10-16-24(30)29-23(27(33)34-28(2,3)4)17-19-11-6-5-7-12-19/h5-9,11-14,23H,10,15-17H2,1-4H3,(H,29,30)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate?
tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate has a molecular weight of 461.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 146503537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).