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

C16H19N3O7 — CID 119204192

IUPAC4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H19N3O7/c1-16(2,6-5-15(22)23)17-13(20)8-18-11-7-10(19(24)25)3-4-12(11)26-9-14(18)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,20)(H,22,23)
InChIKeyLWQWLIIQALRCSY-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.08
Rot. Bonds7

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

4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid (PubChem CID 119204192) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
PubChem CID119204192
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H19N3O7/c1-16(2,6-5-15(22)23)17-13(20)8-18-11-7-10(19(24)25)3-4-12(11)26-9-14(18)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,20)(H,22,23)
InChIKeyLWQWLIIQALRCSY-UHFFFAOYSA-N
XLogP1.08
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-methyl-4-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119203630
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119597905
3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 119190409
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
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-prop-2-enylacetamide
CID 9076666
1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538806
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid (CID 119204192) is 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid?
The InChIKey is LWQWLIIQALRCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-16(2,6-5-15(22)23)17-13(20)8-18-11-7-10(19(24)25)3-4-12(11)26-9-14(18)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,20)(H,22,23).
What are the key properties of 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid?
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid has a molecular weight of 365.34 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119204192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).