(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid

C15H18N2O4S — CID 125148931

IUPAC(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-8(2)13(15(20)21)17-12(18)7-11-14(19)16-9-5-3-4-6-10(9)22-11/h3-6,8,11,13H,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m1/s1
InChIKeyMJQGMAWVRPBFKO-DGCLKSJQSA-N
MW322.39 g/mol
LogP1.71
Rot. Bonds5

About (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid

(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid (PubChem CID 125148931) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
PubChem CID125148931
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-8(2)13(15(20)21)17-12(18)7-11-14(19)16-9-5-3-4-6-10(9)22-11/h3-6,8,11,13H,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m1/s1
InChIKeyMJQGMAWVRPBFKO-DGCLKSJQSA-N
XLogP1.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55510985
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
(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
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9481930
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate
CID 9277724
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55699860

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid (CID 125148931) is (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid?
The InChIKey is MJQGMAWVRPBFKO-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-8(2)13(15(20)21)17-12(18)7-11-14(19)16-9-5-3-4-6-10(9)22-11/h3-6,8,11,13H,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid?
(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 125148931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).