(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate

C24H32N4O8S — CID 45267146

IUPAC(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
SMILESCC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H28N4O4S.C4H4O4/c1-20(2,3)21-13-16(28-19(25)15-7-5-4-6-8-15)14-27-18-17(22-29-23-18)24-9-11-26-12-10-24;5-3(6)1-2-4(7)8/h4-8,16,21H,9-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1
InChIKeyDMFPCZJODYIBQR-ZSJYYTRTSA-N
MW536.61 g/mol
LogP2.08
Rot. Bonds10

About (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate

(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate (PubChem CID 45267146) has the molecular formula C24H32N4O8S and a molecular weight of 536.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
PubChem CID45267146
Molecular FormulaC24H32N4O8S
Molecular Weight536.61 g/mol
Exact Mass536.19
IUPAC Name(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
SMILESCC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H28N4O4S.C4H4O4/c1-20(2,3)21-13-16(28-19(25)15-7-5-4-6-8-15)14-27-18-17(22-29-23-18)24-9-11-26-12-10-24;5-3(6)1-2-4(7)8/h4-8,16,21H,9-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1
InChIKeyDMFPCZJODYIBQR-ZSJYYTRTSA-N
XLogP2.08
TPSA160.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate?
The IUPAC name of (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate (CID 45267146) is (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate?
The canonical SMILES for (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate is CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate?
The InChIKey is DMFPCZJODYIBQR-ZSJYYTRTSA-N. The full InChI is InChI=1S/C20H28N4O4S.C4H4O4/c1-20(2,3)21-13-16(28-19(25)15-7-5-4-6-8-15)14-27-18-17(22-29-23-18)24-9-11-26-12-10-24;5-3(6)1-2-4(7)8/h4-8,16,21H,9-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate?
(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate has a molecular weight of 536.61 g/mol, XLogP of 2.08, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate is sourced from PubChem (CID 45267146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).