ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate

C23H29N3O7S — CID 70083137

IUPACethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate
SMILESCCOC(=O)[C@](C(=O)[C@H](C)N)(C(C)c1ccc([N+](=O)[O-])cc1)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29N3O7S/c1-6-33-22(28)23(21(27)17(4)24,16(3)18-9-11-19(12-10-18)26(29)30)25(5)34(31,32)20-13-7-15(2)8-14-20/h7-14,16-17H,6,24H2,1-5H3/t16?,17-,23+/m0/s1
InChIKeyRXUDXWMQDGERQM-KMXYETGPSA-N
MW491.57 g/mol
LogP2.55
Rot. Bonds10

About ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate

ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate (PubChem CID 70083137) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate
PubChem CID70083137
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Nameethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate
SMILESCCOC(=O)[C@](C(=O)[C@H](C)N)(C(C)c1ccc([N+](=O)[O-])cc1)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29N3O7S/c1-6-33-22(28)23(21(27)17(4)24,16(3)18-9-11-19(12-10-18)26(29)30)25(5)34(31,32)20-13-7-15(2)8-14-20/h7-14,16-17H,6,24H2,1-5H3/t16?,17-,23+/m0/s1
InChIKeyRXUDXWMQDGERQM-KMXYETGPSA-N
XLogP2.55
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate?
The IUPAC name of ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate (CID 70083137) is ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate.
What is the SMILES notation for ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate?
The canonical SMILES for ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate is CCOC(=O)[C@](C(=O)[C@H](C)N)(C(C)c1ccc([N+](=O)[O-])cc1)N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate?
The InChIKey is RXUDXWMQDGERQM-KMXYETGPSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-6-33-22(28)23(21(27)17(4)24,16(3)18-9-11-19(12-10-18)26(29)30)25(5)34(31,32)20-13-7-15(2)8-14-20/h7-14,16-17H,6,24H2,1-5H3/t16?,17-,23+/m0/s1.
What are the key properties of ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate?
ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate has a molecular weight of 491.57 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate is sourced from PubChem (CID 70083137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).