methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate

C24H24N2O8S — CID 138979248

IUPACmethyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)Cc1cc(C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)OC)c2ccccc2c1
InChIInChI=1S/C24H24N2O8S/c1-3-34-23(27)14-16-12-17-6-4-5-7-21(17)18(13-16)15-22(24(28)33-2)25-35(31,32)20-10-8-19(9-11-20)26(29)30/h4-13,22,25H,3,14-15H2,1-2H3/t22-/m0/s1
InChIKeyVQDJBKNITCETHF-QFIPXVFZSA-N
MW500.53 g/mol
LogP2.92
Rot. Bonds10

About methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate

methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 138979248) has the molecular formula C24H24N2O8S and a molecular weight of 500.53 g/mol. Its IUPAC name is methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
PubChem CID138979248
Molecular FormulaC24H24N2O8S
Molecular Weight500.53 g/mol
Exact Mass500.13
IUPAC Namemethyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)Cc1cc(C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)OC)c2ccccc2c1
InChIInChI=1S/C24H24N2O8S/c1-3-34-23(27)14-16-12-17-6-4-5-7-21(17)18(13-16)15-22(24(28)33-2)25-35(31,32)20-10-8-19(9-11-20)26(29)30/h4-13,22,25H,3,14-15H2,1-2H3/t22-/m0/s1
InChIKeyVQDJBKNITCETHF-QFIPXVFZSA-N
XLogP2.92
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 71492990
ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
CID 130409188
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
CID 102427295
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate (CID 138979248) is methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate is CCOC(=O)Cc1cc(C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)OC)c2ccccc2c1.
What is the InChIKey of methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is VQDJBKNITCETHF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O8S/c1-3-34-23(27)14-16-12-17-6-4-5-7-21(17)18(13-16)15-22(24(28)33-2)25-35(31,32)20-10-8-19(9-11-20)26(29)30/h4-13,22,25H,3,14-15H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?
methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 500.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 138979248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).