N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide

C21H19Cl2N3O4 — CID 134397844

IUPACN-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccccc2)c1C(=O)N[C@@H](Cc1cc(Cl)cc(Cl)c1)C(O)C(N)=O
InChIInChI=1S/C21H19Cl2N3O4/c1-11-17(19(30-26-11)13-5-3-2-4-6-13)21(29)25-16(18(27)20(24)28)9-12-7-14(22)10-15(23)8-12/h2-8,10,16,18,27H,9H2,1H3,(H2,24,28)(H,25,29)/t16-,18?/m0/s1
InChIKeyFUCKXMVDSZMYIJ-ATNAJCNCSA-N
MW448.31 g/mol
LogP3.14
Rot. Bonds7

About N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide

N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 134397844) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
PubChem CID134397844
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC NameN-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccccc2)c1C(=O)N[C@@H](Cc1cc(Cl)cc(Cl)c1)C(O)C(N)=O
InChIInChI=1S/C21H19Cl2N3O4/c1-11-17(19(30-26-11)13-5-3-2-4-6-13)21(29)25-16(18(27)20(24)28)9-12-7-14(22)10-15(23)8-12/h2-8,10,16,18,27H,9H2,1H3,(H2,24,28)(H,25,29)/t16-,18?/m0/s1
InChIKeyFUCKXMVDSZMYIJ-ATNAJCNCSA-N
XLogP3.14
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1,2-oxazole-4-carboxamide
CID 51699745
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-oxazole-5-carboxamide
CID 142753794
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-chloronaphthalene-1-carboxamide
CID 147370288
N-[(1S)-1-(2-fluorophenyl)ethyl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
CID 59170239
3-methyl-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
CID 166330669
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide
CID 134396791
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-4-phenyl-1,2-oxazole-5-carboxamide
CID 147683869
N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 71219202
3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide
CID 92768024
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767319
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767320
N-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide
CID 171675390

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide (CID 134397844) is N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide is Cc1noc(-c2ccccc2)c1C(=O)N[C@@H](Cc1cc(Cl)cc(Cl)c1)C(O)C(N)=O.
What is the InChIKey of N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is FUCKXMVDSZMYIJ-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-11-17(19(30-26-11)13-5-3-2-4-6-13)21(29)25-16(18(27)20(24)28)9-12-7-14(22)10-15(23)8-12/h2-8,10,16,18,27H,9H2,1H3,(H2,24,28)(H,25,29)/t16-,18?/m0/s1.
What are the key properties of N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide?
N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 448.31 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-(3,5-dichlorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-methyl-5-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 134397844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).