[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C25H31N3O6 — CID 24980087

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H31N3O6/c1-18(2)23(27-25(31)34-16-19-6-4-3-5-7-19)24(30)33-17-22(29)26-20-8-10-21(11-9-20)28-12-14-32-15-13-28/h3-11,18,23H,12-17H2,1-2H3,(H,26,29)(H,27,31)/t23-/m0/s1
InChIKeyHWGPGGCIQDTJSY-QHCPKHFHSA-N
MW469.54 g/mol
LogP2.96
Rot. Bonds9

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 24980087) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID24980087
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H31N3O6/c1-18(2)23(27-25(31)34-16-19-6-4-3-5-7-19)24(30)33-17-22(29)26-20-8-10-21(11-9-20)28-12-14-32-15-13-28/h3-11,18,23H,12-17H2,1-2H3,(H,26,29)(H,27,31)/t23-/m0/s1
InChIKeyHWGPGGCIQDTJSY-QHCPKHFHSA-N
XLogP2.96
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 24980087) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HWGPGGCIQDTJSY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-18(2)23(27-25(31)34-16-19-6-4-3-5-7-19)24(30)33-17-22(29)26-20-8-10-21(11-9-20)28-12-14-32-15-13-28/h3-11,18,23H,12-17H2,1-2H3,(H,26,29)(H,27,31)/t23-/m0/s1.
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 469.54 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 24980087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).