[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

C16H19N3O7 — CID 8951777

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-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)NC(C)(C)C
InChIInChI=1S/C16H19N3O7/c1-9(14(21)17-16(2,3)4)25-13(20)8-18-11-6-5-10(19(23)24)7-12(11)26-15(18)22/h5-7,9H,8H2,1-4H3,(H,17,21)/t9-/m0/s1
InChIKeyVVGRYQORRHMWBX-VIFPVBQESA-N
MW365.34 g/mol
LogP1.35
Rot. Bonds5

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 8951777) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID8951777
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-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)NC(C)(C)C
InChIInChI=1S/C16H19N3O7/c1-9(14(21)17-16(2,3)4)25-13(20)8-18-11-6-5-10(19(23)24)7-12(11)26-15(18)22/h5-7,9H,8H2,1-4H3,(H,17,21)/t9-/m0/s1
InChIKeyVVGRYQORRHMWBX-VIFPVBQESA-N
XLogP1.35
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.35
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'}

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Related Compounds

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951770
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951798
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134052813
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8640746
(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55374488
cyclohexyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 60562465
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[1-(2,4-dichlorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364629
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364480
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55379956

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (CID 8951777) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-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)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is VVGRYQORRHMWBX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19N3O7/c1-9(14(21)17-16(2,3)4)25-13(20)8-18-11-6-5-10(19(23)24)7-12(11)26-15(18)22/h5-7,9H,8H2,1-4H3,(H,17,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 365.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8951777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).