[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C26H33N3O6 — CID 25162174

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H33N3O6/c1-18(2)23(28-26(32)34-17-20-7-5-4-6-8-20)25(31)35-19(3)24(30)27-21-9-11-22(12-10-21)29-13-15-33-16-14-29/h4-12,18-19,23H,13-17H2,1-3H3,(H,27,30)(H,28,32)/t19?,23-/m0/s1
InChIKeyLRSAMLUHEKLCPO-BVHINDKJSA-N
MW483.57 g/mol
LogP3.34
Rot. Bonds9

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 25162174) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID25162174
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H33N3O6/c1-18(2)23(28-26(32)34-17-20-7-5-4-6-8-20)25(31)35-19(3)24(30)27-21-9-11-22(12-10-21)29-13-15-33-16-14-29/h4-12,18-19,23H,13-17H2,1-3H3,(H,27,30)(H,28,32)/t19?,23-/m0/s1
InChIKeyLRSAMLUHEKLCPO-BVHINDKJSA-N
XLogP3.34
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.34
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 [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 25162174) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is LRSAMLUHEKLCPO-BVHINDKJSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-18(2)23(28-26(32)34-17-20-7-5-4-6-8-20)25(31)35-19(3)24(30)27-21-9-11-22(12-10-21)29-13-15-33-16-14-29/h4-12,18-19,23H,13-17H2,1-3H3,(H,27,30)(H,28,32)/t19?,23-/m0/s1.
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 483.57 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 25162174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).