methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate

C14H13NO4 — CID 134132093

IUPACmethyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-8(14(18)19-2)15-11-7-12(16)9-5-3-4-6-10(9)13(11)17/h3-8,15H,1-2H3/t8-/m0/s1
InChIKeyKEYVAASWEPSPMT-QMMMGPOBSA-N
MW259.26 g/mol
LogP1.10
Rot. Bonds3

About methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate

methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate (PubChem CID 134132093) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
PubChem CID134132093
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-8(14(18)19-2)15-11-7-12(16)9-5-3-4-6-10(9)13(11)17/h3-8,15H,1-2H3/t8-/m0/s1
InChIKeyKEYVAASWEPSPMT-QMMMGPOBSA-N
XLogP1.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.10
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-[(1,4-dioxonaphthalen-2-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate (CID 134132093) is methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate is COC(=O)[C@H](C)NC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate?
The InChIKey is KEYVAASWEPSPMT-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8(14(18)19-2)15-11-7-12(16)9-5-3-4-6-10(9)13(11)17/h3-8,15H,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate?
methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate has a molecular weight of 259.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate is sourced from PubChem (CID 134132093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).