2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid

C18H18N2O6 — CID 125132596

IUPAC2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2cccc3c2O[C@H](C)C(=O)N3)cc1C(=O)O
InChIInChI=1S/C18H18N2O6/c1-9-13(18(23)24)7-11(25-9)8-20(3)17(22)12-5-4-6-14-15(12)26-10(2)16(21)19-14/h4-7,10H,8H2,1-3H3,(H,19,21)(H,23,24)/t10-/m1/s1
InChIKeyUNBRSVBYZBKBTQ-SNVBAGLBSA-N
MW358.35 g/mol
LogP2.28
Rot. Bonds4

About 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 125132596) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid
PubChem CID125132596
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2cccc3c2O[C@H](C)C(=O)N3)cc1C(=O)O
InChIInChI=1S/C18H18N2O6/c1-9-13(18(23)24)7-11(25-9)8-20(3)17(22)12-5-4-6-14-15(12)26-10(2)16(21)19-14/h4-7,10H,8H2,1-3H3,(H,19,21)(H,23,24)/t10-/m1/s1
InChIKeyUNBRSVBYZBKBTQ-SNVBAGLBSA-N
XLogP2.28
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid with MolForge

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Related Compounds

2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]acetic acid
CID 119135794
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
(2R)-N-[2-(tert-butylamino)-2-oxoethyl]-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 97022556
2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid
CID 125149154
2-methyl-5-[[methyl-(6-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119221765
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685
N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 136529229
2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 126780878
2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid
CID 125152354
5-[[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221762
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
2-methyl-5-[[methyl-(3-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 120522958

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid (CID 125132596) is 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2cccc3c2O[C@H](C)C(=O)N3)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is UNBRSVBYZBKBTQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-9-13(18(23)24)7-11(25-9)8-20(3)17(22)12-5-4-6-14-15(12)26-10(2)16(21)19-14/h4-7,10H,8H2,1-3H3,(H,19,21)(H,23,24)/t10-/m1/s1.
What are the key properties of 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 125132596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).