acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid

C23H25N5O8 — CID 11179536

IUPACacetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NCC(=O)O)C(=O)N3C)cc1
InChIInChI=1S/C21H21N5O6.C2H4O2/c1-21(19(30)24-10-16(27)28)20(31)26(2)14-8-7-13(9-15(14)32-21)25-18(29)12-5-3-11(4-6-12)17(22)23;1-2(3)4/h3-9H,10H2,1-2H3,(H3,22,23)(H,24,30)(H,25,29)(H,27,28);1H3,(H,3,4)
InChIKeyOSINWKKDZVAJLH-UHFFFAOYSA-N
MW499.48 g/mol
LogP0.63
Rot. Bonds6

About acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid

acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid (PubChem CID 11179536) has the molecular formula C23H25N5O8 and a molecular weight of 499.48 g/mol. Its IUPAC name is acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Nameacetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid
PubChem CID11179536
Molecular FormulaC23H25N5O8
Molecular Weight499.48 g/mol
Exact Mass499.17
IUPAC Nameacetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NCC(=O)O)C(=O)N3C)cc1
InChIInChI=1S/C21H21N5O6.C2H4O2/c1-21(19(30)24-10-16(27)28)20(31)26(2)14-8-7-13(9-15(14)32-21)25-18(29)12-5-3-11(4-6-12)17(22)23;1-2(3)4/h3-9H,10H2,1-2H3,(H3,22,23)(H,24,30)(H,25,29)(H,27,28);1H3,(H,3,4)
InChIKeyOSINWKKDZVAJLH-UHFFFAOYSA-N
XLogP0.63
TPSA212.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 11295454
3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 11411274
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid
CID 69304216
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
4-carbamimidoyl-N-(9-ethylcarbazol-2-yl)benzamide
CID 143165721
2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70140556
N-(3,4-dimethylphenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768603
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid?
The IUPAC name of acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid (CID 11179536) is acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid?
The canonical SMILES for acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NCC(=O)O)C(=O)N3C)cc1.
What is the InChIKey of acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid?
The InChIKey is OSINWKKDZVAJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6.C2H4O2/c1-21(19(30)24-10-16(27)28)20(31)26(2)14-8-7-13(9-15(14)32-21)25-18(29)12-5-3-11(4-6-12)17(22)23;1-2(3)4/h3-9H,10H2,1-2H3,(H3,22,23)(H,24,30)(H,25,29)(H,27,28);1H3,(H,3,4).
What are the key properties of acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid?
acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid has a molecular weight of 499.48 g/mol, XLogP of 0.63, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 11179536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).