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

C14H16N2O5S — CID 9277724

IUPACmethyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C14H16N2O5S/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+/m1/s1
InChIKeyYBNAYPAFYGVZHJ-KOLCDFICSA-N
MW324.36 g/mol
LogP0.14
Rot. Bonds5

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

methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate (PubChem CID 9277724) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate
PubChem CID9277724
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Namemethyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C14H16N2O5S/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+/m1/s1
InChIKeyYBNAYPAFYGVZHJ-KOLCDFICSA-N
XLogP0.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate
CID 17458108
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
CID 125148931
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751407
(2R)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751402
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278063

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate (CID 9277724) is methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate is COC(=O)[C@@H](CO)NC(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate?
The InChIKey is YBNAYPAFYGVZHJ-KOLCDFICSA-N. The full InChI is InChI=1S/C14H16N2O5S/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+/m1/s1.
What are the key properties of methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate?
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate has a molecular weight of 324.36 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate is sourced from PubChem (CID 9277724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).