(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid

C20H17N3O4S — CID 125149862

IUPAC(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
SMILESO=C1CSc2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1
InChIInChI=1S/C20H17N3O4S/c24-18-10-28-17-6-5-11(7-15(17)22-18)19(25)23-16(20(26)27)8-12-9-21-14-4-2-1-3-13(12)14/h1-7,9,16,21H,8,10H2,(H,22,24)(H,23,25)(H,26,27)/t16-/m1/s1
InChIKeyWQLUFNBCRYNJQC-MRXNPFEDSA-N
MW395.44 g/mol
LogP2.64
Rot. Bonds5

About (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid (PubChem CID 125149862) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
PubChem CID125149862
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
SMILESO=C1CSc2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1
InChIInChI=1S/C20H17N3O4S/c24-18-10-28-17-6-5-11(7-15(17)22-18)19(25)23-16(20(26)27)8-12-9-21-14-4-2-1-3-13(12)14/h1-7,9,16,21H,8,10H2,(H,22,24)(H,23,25)(H,26,27)/t16-/m1/s1
InChIKeyWQLUFNBCRYNJQC-MRXNPFEDSA-N
XLogP2.64
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

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CID 55341188
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
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(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
(2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid (CID 125149862) is (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid is O=C1CSc2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid?
The InChIKey is WQLUFNBCRYNJQC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-18-10-28-17-6-5-11(7-15(17)22-18)19(25)23-16(20(26)27)8-12-9-21-14-4-2-1-3-13(12)14/h1-7,9,16,21H,8,10H2,(H,22,24)(H,23,25)(H,26,27)/t16-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid has a molecular weight of 395.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 125149862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).