4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid

C15H17N3O6 — CID 82035026

IUPAC4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
SMILESCC1Oc2cc(NC(=O)CCC(=O)O)ccc2N(CC(N)=O)C1=O
InChIInChI=1S/C15H17N3O6/c1-8-15(23)18(7-12(16)19)10-3-2-9(6-11(10)24-8)17-13(20)4-5-14(21)22/h2-3,6,8H,4-5,7H2,1H3,(H2,16,19)(H,17,20)(H,21,22)
InChIKeyCCQLLNFBSIQZBX-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.09
Rot. Bonds6

About 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid

4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 82035026) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
PubChem CID82035026
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
SMILESCC1Oc2cc(NC(=O)CCC(=O)O)ccc2N(CC(N)=O)C1=O
InChIInChI=1S/C15H17N3O6/c1-8-15(23)18(7-12(16)19)10-3-2-9(6-11(10)24-8)17-13(20)4-5-14(21)22/h2-3,6,8H,4-5,7H2,1H3,(H2,16,19)(H,17,20)(H,21,22)
InChIKeyCCQLLNFBSIQZBX-UHFFFAOYSA-N
XLogP0.09
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82057830
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55614384
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194579
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
CID 39194373
N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (CID 82035026) is 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is CC1Oc2cc(NC(=O)CCC(=O)O)ccc2N(CC(N)=O)C1=O.
What is the InChIKey of 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The InChIKey is CCQLLNFBSIQZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-8-15(23)18(7-12(16)19)10-3-2-9(6-11(10)24-8)17-13(20)4-5-14(21)22/h2-3,6,8H,4-5,7H2,1H3,(H2,16,19)(H,17,20)(H,21,22).
What are the key properties of 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 335.32 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 82035026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).