ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate

C23H29N3O7S — CID 21025257

IUPACethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(C)(C)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29N3O7S/c1-6-33-21(27)20(15-17-9-11-18(12-10-17)26(29)30)24-22(28)23(3,4)25(5)34(31,32)19-13-7-16(2)8-14-19/h7-14,20H,6,15H2,1-5H3,(H,24,28)/t20-/m0/s1
InChIKeyZOMHSYIKARVMEH-FQEVSTJZSA-N
MW491.57 g/mol
LogP2.59
Rot. Bonds10

About ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate

ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 21025257) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate
PubChem CID21025257
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Nameethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(C)(C)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29N3O7S/c1-6-33-21(27)20(15-17-9-11-18(12-10-17)26(29)30)24-22(28)23(3,4)25(5)34(31,32)19-13-7-16(2)8-14-19/h7-14,20H,6,15H2,1-5H3,(H,24,28)/t20-/m0/s1
InChIKeyZOMHSYIKARVMEH-FQEVSTJZSA-N
XLogP2.59
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate (CID 21025257) is ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate is CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(C)(C)N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is ZOMHSYIKARVMEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-6-33-21(27)20(15-17-9-11-18(12-10-17)26(29)30)24-22(28)23(3,4)25(5)34(31,32)19-13-7-16(2)8-14-19/h7-14,20H,6,15H2,1-5H3,(H,24,28)/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate?
ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 491.57 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 21025257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).