[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C20H19N3O6 — CID 31571041

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C20H19N3O6/c1-21-20(27)23-19(26)17(12-7-3-2-4-8-12)29-16(24)11-15-18(25)22-13-9-5-6-10-14(13)28-15/h2-10,15,17H,11H2,1H3,(H,22,25)(H2,21,23,26,27)/t15-,17+/m1/s1
InChIKeyKSQKYVULGUXSMQ-WBVHZDCISA-N
MW397.39 g/mol
LogP1.52
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 31571041) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID31571041
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C20H19N3O6/c1-21-20(27)23-19(26)17(12-7-3-2-4-8-12)29-16(24)11-15-18(25)22-13-9-5-6-10-14(13)28-15/h2-10,15,17H,11H2,1H3,(H,22,25)(H2,21,23,26,27)/t15-,17+/m1/s1
InChIKeyKSQKYVULGUXSMQ-WBVHZDCISA-N
XLogP1.52
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309568
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722501
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31873348
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309484
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309478
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate
CID 7695835
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 26009180
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309456

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 31571041) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is CNC(=O)NC(=O)[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is KSQKYVULGUXSMQ-WBVHZDCISA-N. The full InChI is InChI=1S/C20H19N3O6/c1-21-20(27)23-19(26)17(12-7-3-2-4-8-12)29-16(24)11-15-18(25)22-13-9-5-6-10-14(13)28-15/h2-10,15,17H,11H2,1H3,(H,22,25)(H2,21,23,26,27)/t15-,17+/m1/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 397.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 31571041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).