[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate

C23H36N4O8S — CID 15945359

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
SMILESCC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C23H36N4O8S/c1-15(2)22(23(29)35-14-21(28)26(16(3)4)17(5)6)24-19-8-7-18(13-20(19)27(30)31)36(32,33)25-9-11-34-12-10-25/h7-8,13,15-17,22,24H,9-12,14H2,1-6H3/t22-/m0/s1
InChIKeyAXOYUZKHFGVBJR-QFIPXVFZSA-N
MW528.63 g/mol
LogP2.24
Rot. Bonds11

About [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate (PubChem CID 15945359) has the molecular formula C23H36N4O8S and a molecular weight of 528.63 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
PubChem CID15945359
Molecular FormulaC23H36N4O8S
Molecular Weight528.63 g/mol
Exact Mass528.23
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
SMILESCC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C23H36N4O8S/c1-15(2)22(23(29)35-14-21(28)26(16(3)4)17(5)6)24-19-8-7-18(13-20(19)27(30)31)36(32,33)25-9-11-34-12-10-25/h7-8,13,15-17,22,24H,9-12,14H2,1-6H3/t22-/m0/s1
InChIKeyAXOYUZKHFGVBJR-QFIPXVFZSA-N
XLogP2.24
TPSA148.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate (CID 15945359) is [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate is CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The InChIKey is AXOYUZKHFGVBJR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H36N4O8S/c1-15(2)22(23(29)35-14-21(28)26(16(3)4)17(5)6)24-19-8-7-18(13-20(19)27(30)31)36(32,33)25-9-11-34-12-10-25/h7-8,13,15-17,22,24H,9-12,14H2,1-6H3/t22-/m0/s1.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate has a molecular weight of 528.63 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate is sourced from PubChem (CID 15945359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).