2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid

C19H18N2O6 — CID 125152346

IUPAC2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid
SMILESC[C@H]1Oc2c(cccc2C(=O)NCc2cccc(OCC(=O)O)c2)NC1=O
InChIInChI=1S/C19H18N2O6/c1-11-18(24)21-15-7-3-6-14(17(15)27-11)19(25)20-9-12-4-2-5-13(8-12)26-10-16(22)23/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,24)(H,22,23)/t11-/m1/s1
InChIKeyODUAMTWHHSFEJV-LLVKDONJSA-N
MW370.36 g/mol
LogP1.80
Rot. Bonds6

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

2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid (PubChem CID 125152346) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid
PubChem CID125152346
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid
SMILESC[C@H]1Oc2c(cccc2C(=O)NCc2cccc(OCC(=O)O)c2)NC1=O
InChIInChI=1S/C19H18N2O6/c1-11-18(24)21-15-7-3-6-14(17(15)27-11)19(25)20-9-12-4-2-5-13(8-12)26-10-16(22)23/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,24)(H,22,23)/t11-/m1/s1
InChIKeyODUAMTWHHSFEJV-LLVKDONJSA-N
XLogP1.80
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-8-carboxamide
CID 110701855
2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid
CID 119233437
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701885
2-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701815
(2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 125152255
N-(3-aminobutyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 119499696
2-[3-[[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246485
N-(3-amino-2-methylpropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119997128
2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid
CID 125149154
2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]acetic acid
CID 119135794
3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid
CID 119211510
4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid
CID 120702865

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid (CID 125152346) is 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid is C[C@H]1Oc2c(cccc2C(=O)NCc2cccc(OCC(=O)O)c2)NC1=O.
What is the InChIKey of 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is ODUAMTWHHSFEJV-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-11-18(24)21-15-7-3-6-14(17(15)27-11)19(25)20-9-12-4-2-5-13(8-12)26-10-16(22)23/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,24)(H,22,23)/t11-/m1/s1.
What are the key properties of 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 370.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 125152346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).