methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate

C19H18N2O5 — CID 1473076

IUPACmethyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(C)Oc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C19H18N2O5/c1-19(17(23)20-13-10-6-7-11-14(13)26-19)18(24)21-15(16(22)25-2)12-8-4-3-5-9-12/h3-11,15H,1-2H3,(H,20,23)(H,21,24)/t15-,19-/m1/s1
InChIKeyXPFKNVVJNFVBFA-DNVCBOLYSA-N
MW354.36 g/mol
LogP1.81
Rot. Bonds4

About methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate

methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate (PubChem CID 1473076) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate
PubChem CID1473076
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(C)Oc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C19H18N2O5/c1-19(17(23)20-13-10-6-7-11-14(13)26-19)18(24)21-15(16(22)25-2)12-8-4-3-5-9-12/h3-11,15H,1-2H3,(H,20,23)(H,21,24)/t15-,19-/m1/s1
InChIKeyXPFKNVVJNFVBFA-DNVCBOLYSA-N
XLogP1.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795914
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-[(2-methylpiperidine-2-carbonyl)amino]-2-phenylacetate
CID 104596729
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
N-(4-fluoro-2-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796006
N-(4-chloro-3-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795861
methyl 2-[(5-methylfuran-2-carbonyl)amino]-2-phenylacetate
CID 62111371
methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate
CID 101352832
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
CID 94357367

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate (CID 1473076) is methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)[C@]1(C)Oc2ccccc2NC1=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate?
The InChIKey is XPFKNVVJNFVBFA-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-19(17(23)20-13-10-6-7-11-14(13)26-19)18(24)21-15(16(22)25-2)12-8-4-3-5-9-12/h3-11,15H,1-2H3,(H,20,23)(H,21,24)/t15-,19-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate?
methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate has a molecular weight of 354.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 1473076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).