methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate

C14H16N2O6 — CID 9278063

IUPACmethyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C14H16N2O6/c1-21-14(20)9(7-17)15-12(18)6-11-13(19)16-8-4-2-3-5-10(8)22-11/h2-5,9,11,17H,6-7H2,1H3,(H,15,18)(H,16,19)/t9-,11-/m0/s1
InChIKeyPZZJGLALLMHJTK-ONGXEEELSA-N
MW308.29 g/mol
LogP-0.57
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate (PubChem CID 9278063) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
PubChem CID9278063
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namemethyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C14H16N2O6/c1-21-14(20)9(7-17)15-12(18)6-11-13(19)16-8-4-2-3-5-10(8)22-11/h2-5,9,11,17H,6-7H2,1H3,(H,15,18)(H,16,19)/t9-,11-/m0/s1
InChIKeyPZZJGLALLMHJTK-ONGXEEELSA-N
XLogP-0.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate
CID 9277724
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9185599
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9369134
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948836
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948835
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40642850
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate (CID 9278063) is methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)C[C@@H]1Oc2ccccc2NC1=O.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate?
The InChIKey is PZZJGLALLMHJTK-ONGXEEELSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-21-14(20)9(7-17)15-12(18)6-11-13(19)16-8-4-2-3-5-10(8)22-11/h2-5,9,11,17H,6-7H2,1H3,(H,15,18)(H,16,19)/t9-,11-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate has a molecular weight of 308.29 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate is sourced from PubChem (CID 9278063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).