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

C26H33N3O6 — CID 24979731

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H33N3O6/c1-3-19(2)24(28-26(32)35-17-20-7-5-4-6-8-20)25(31)34-18-23(30)27-21-9-11-22(12-10-21)29-13-15-33-16-14-29/h4-12,19,24H,3,13-18H2,1-2H3,(H,27,30)(H,28,32)/t19-,24-/m0/s1
InChIKeySQXTURRAPFKELA-CYFREDJKSA-N
MW483.57 g/mol
LogP3.35
Rot. Bonds10

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

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 24979731) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID24979731
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H33N3O6/c1-3-19(2)24(28-26(32)35-17-20-7-5-4-6-8-20)25(31)34-18-23(30)27-21-9-11-22(12-10-21)29-13-15-33-16-14-29/h4-12,19,24H,3,13-18H2,1-2H3,(H,27,30)(H,28,32)/t19-,24-/m0/s1
InChIKeySQXTURRAPFKELA-CYFREDJKSA-N
XLogP3.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate 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 [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 24979731) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@H](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,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is SQXTURRAPFKELA-CYFREDJKSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-3-19(2)24(28-26(32)35-17-20-7-5-4-6-8-20)25(31)34-18-23(30)27-21-9-11-22(12-10-21)29-13-15-33-16-14-29/h4-12,19,24H,3,13-18H2,1-2H3,(H,27,30)(H,28,32)/t19-,24-/m0/s1.
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 483.57 g/mol, XLogP of 3.35, 10 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,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 24979731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).