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

C25H25NO5 — CID 146553180

IUPACmethyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H25NO5/c1-16-18(24(29)20-12-7-6-11-19(20)23(16)28)13-8-14-22(27)26-21(25(30)31-2)15-17-9-4-3-5-10-17/h3-7,9-12,21H,8,13-15H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyGOTYBTOLVUERNC-NRFANRHFSA-N
MW419.48 g/mol
LogP3.45
Rot. Bonds8

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

methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate (PubChem CID 146553180) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
PubChem CID146553180
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namemethyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H25NO5/c1-16-18(24(29)20-12-7-6-11-19(20)23(16)28)13-8-14-22(27)26-21(25(30)31-2)15-17-9-4-3-5-10-17/h3-7,9-12,21H,8,13-15H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyGOTYBTOLVUERNC-NRFANRHFSA-N
XLogP3.45
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate (CID 146553180) is methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate?
The InChIKey is GOTYBTOLVUERNC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25NO5/c1-16-18(24(29)20-12-7-6-11-19(20)23(16)28)13-8-14-22(27)26-21(25(30)31-2)15-17-9-4-3-5-10-17/h3-7,9-12,21H,8,13-15H2,1-2H3,(H,26,27)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate has a molecular weight of 419.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 146553180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).