2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide

C20H27N5O5 — CID 141228350

IUPAC2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide
SMILESCC(O)[C@@H](NC(=O)c1coc([C@H](C)N)n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H27N5O5/c1-12(21)20-23-16(11-30-20)18(27)24-17(13(2)26)19(28)22-14-3-5-15(6-4-14)25-7-9-29-10-8-25/h3-6,11-13,17,26H,7-10,21H2,1-2H3,(H,22,28)(H,24,27)/t12-,13?,17+/m0/s1
InChIKeyOQXZJNHAUHBHLP-GFMNRZNCSA-N
MW417.47 g/mol
LogP0.65
Rot. Bonds7

About 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide

2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 141228350) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID141228350
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide
SMILESCC(O)[C@@H](NC(=O)c1coc([C@H](C)N)n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H27N5O5/c1-12(21)20-23-16(11-30-20)18(27)24-17(13(2)26)19(28)22-14-3-5-15(6-4-14)25-7-9-29-10-8-25/h3-6,11-13,17,26H,7-10,21H2,1-2H3,(H,22,28)(H,24,27)/t12-,13?,17+/m0/s1
InChIKeyOQXZJNHAUHBHLP-GFMNRZNCSA-N
XLogP0.65
TPSA142.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

2-(1-aminopropyl)-N-(4-morpholin-4-ylphenyl)-1,3-oxazole-4-carboxamide
CID 3275344
2-(1-aminobutyl)-N-(4-morpholin-4-ylphenyl)-1,3-oxazole-4-carboxamide
CID 3261325
2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
2-(1-amino-3-methylsulfanylpropyl)-N-(4-morpholin-4-ylphenyl)-1,3-oxazole-4-carboxamide
CID 3710412
(2R)-2-acetamido-3-methyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 41236080
2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
CID 5182510
2-(1-amino-2-hydroxypropyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 3829164
3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 64894969
2-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-1,3-oxazole-4-carboxamide
CID 3854955
ethyl N-[3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 42897624
(2S,3S)-2-amino-3-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 58441866
2-(1-amino-2-hydroxypropyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
CID 3862698

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide (CID 141228350) is 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide is CC(O)[C@@H](NC(=O)c1coc([C@H](C)N)n1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is OQXZJNHAUHBHLP-GFMNRZNCSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-12(21)20-23-16(11-30-20)18(27)24-17(13(2)26)19(28)22-14-3-5-15(6-4-14)25-7-9-29-10-8-25/h3-6,11-13,17,26H,7-10,21H2,1-2H3,(H,22,28)(H,24,27)/t12-,13?,17+/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide?
2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-N-[(2R)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 141228350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).