2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid

C19H18N2O6 — CID 125152354

IUPAC2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)cc1C(=O)O
InChIInChI=1S/C19H18N2O6/c1-10-17(22)21-14-5-3-4-12(16(14)27-10)18(23)20-9-11-6-7-15(26-2)13(8-11)19(24)25/h3-8,10H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t10-/m0/s1
InChIKeyOELXDUHWDQCTOM-JTQLQIEISA-N
MW370.36 g/mol
LogP2.04
Rot. Bonds5

About 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid

2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid (PubChem CID 125152354) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid
PubChem CID125152354
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)cc1C(=O)O
InChIInChI=1S/C19H18N2O6/c1-10-17(22)21-14-5-3-4-12(16(14)27-10)18(23)20-9-11-6-7-15(26-2)13(8-11)19(24)25/h3-8,10H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t10-/m0/s1
InChIKeyOELXDUHWDQCTOM-JTQLQIEISA-N
XLogP2.04
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125152346
2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-8-carboxamide
CID 110701855
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384671
2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid
CID 122136455
2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid
CID 119233437
3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid
CID 119211510
N-(3-aminobutyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 119499696
4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid
CID 120702865
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
(2S)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 125152258
N-(2,3-dihydroindol-1-ylmethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 130215109

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid (CID 125152354) is 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid is COc1ccc(CNC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid?
The InChIKey is OELXDUHWDQCTOM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18N2O6/c1-10-17(22)21-14-5-3-4-12(16(14)27-10)18(23)20-9-11-6-7-15(26-2)13(8-11)19(24)25/h3-8,10H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t10-/m0/s1.
What are the key properties of 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid?
2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid has a molecular weight of 370.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125152354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).