3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid

C17H21N3O7 — CID 119190409

IUPAC3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H21N3O7/c1-11(2)8-18(6-5-17(23)24)15(21)9-19-13-7-12(20(25)26)3-4-14(13)27-10-16(19)22/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,23,24)
InChIKeyURJRRJYKXNWZEP-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.28
Rot. Bonds8

About 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid

3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid (PubChem CID 119190409) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
PubChem CID119190409
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H21N3O7/c1-11(2)8-18(6-5-17(23)24)15(21)9-19-13-7-12(20(25)26)3-4-14(13)27-10-16(19)22/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,23,24)
InChIKeyURJRRJYKXNWZEP-UHFFFAOYSA-N
XLogP1.28
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid 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

N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
N-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 52701024
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119597905
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid (CID 119190409) is 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The InChIKey is URJRRJYKXNWZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-11(2)8-18(6-5-17(23)24)15(21)9-19-13-7-12(20(25)26)3-4-14(13)27-10-16(19)22/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid has a molecular weight of 379.37 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119190409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).