methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate

C24H25N3O4 — CID 69348997

IUPACmethyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate
SMILESCN[C@H](C(=O)OC)C(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C24H25N3O4/c1-14-8-7-9-15(2)20(14)27-24(30)26-19-13-17-11-6-5-10-16(17)12-18(19)22(28)21(25-3)23(29)31-4/h5-13,21,25H,1-4H3,(H2,26,27,30)/t21-/m0/s1
InChIKeyLICFJXYUSNLFSP-NRFANRHFSA-N
MW419.48 g/mol
LogP4.04
Rot. Bonds6

About methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate

methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate (PubChem CID 69348997) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate
PubChem CID69348997
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namemethyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate
SMILESCN[C@H](C(=O)OC)C(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C24H25N3O4/c1-14-8-7-9-15(2)20(14)27-24(30)26-19-13-17-11-6-5-10-16(17)12-18(19)22(28)21(25-3)23(29)31-4/h5-13,21,25H,1-4H3,(H2,26,27,30)/t21-/m0/s1
InChIKeyLICFJXYUSNLFSP-NRFANRHFSA-N
XLogP4.04
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate (CID 69348997) is methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate is CN[C@H](C(=O)OC)C(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cccc1C.
What is the InChIKey of methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate?
The InChIKey is LICFJXYUSNLFSP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-14-8-7-9-15(2)20(14)27-24(30)26-19-13-17-11-6-5-10-16(17)12-18(19)22(28)21(25-3)23(29)31-4/h5-13,21,25H,1-4H3,(H2,26,27,30)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate?
methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate has a molecular weight of 419.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 69348997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).