[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

C20H19N3O7 — CID 8951770

IUPAC[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@H](OC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H19N3O7/c1-13(19(25)21-10-9-14-5-3-2-4-6-14)29-18(24)12-22-16-8-7-15(23(27)28)11-17(16)30-20(22)26/h2-8,11,13H,9-10,12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyFSYJSWZCSRNNRO-ZDUSSCGKSA-N
MW413.39 g/mol
LogP1.79
Rot. Bonds8

About [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 8951770) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID8951770
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@H](OC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H19N3O7/c1-13(19(25)21-10-9-14-5-3-2-4-6-14)29-18(24)12-22-16-8-7-15(23(27)28)11-17(16)30-20(22)26/h2-8,11,13H,9-10,12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyFSYJSWZCSRNNRO-ZDUSSCGKSA-N
XLogP1.79
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951777
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951798
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8640746
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 55506945
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 55419145
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55379956
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
(2R)-2-(2-formyl-4-nitrophenoxy)-N-(2-phenylethyl)propanamide
CID 8733195
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 42978319
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 78795081

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (CID 8951770) is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is C[C@H](OC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)NCCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is FSYJSWZCSRNNRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-13(19(25)21-10-9-14-5-3-2-4-6-14)29-18(24)12-22-16-8-7-15(23(27)28)11-17(16)30-20(22)26/h2-8,11,13H,9-10,12H2,1H3,(H,21,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 413.39 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8951770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).