(3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid

C19H17FN2O4S — CID 125149794

IUPAC(3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid
SMILESC[C@@H]1Sc2ccc(C(=O)N[C@H](CC(=O)O)c3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C19H17FN2O4S/c1-10-18(25)22-15-8-12(4-7-16(15)27-10)19(26)21-14(9-17(23)24)11-2-5-13(20)6-3-11/h2-8,10,14H,9H2,1H3,(H,21,26)(H,22,25)(H,23,24)/t10-,14+/m0/s1
InChIKeyUUKQDPRINBLQBS-IINYFYTJSA-N
MW388.42 g/mol
LogP3.20
Rot. Bonds5

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

(3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid (PubChem CID 125149794) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid
PubChem CID125149794
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name(3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid
SMILESC[C@@H]1Sc2ccc(C(=O)N[C@H](CC(=O)O)c3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C19H17FN2O4S/c1-10-18(25)22-15-8-12(4-7-16(15)27-10)19(26)21-14(9-17(23)24)11-2-5-13(20)6-3-11/h2-8,10,14H,9H2,1H3,(H,21,26)(H,22,25)(H,23,24)/t10-,14+/m0/s1
InChIKeyUUKQDPRINBLQBS-IINYFYTJSA-N
XLogP3.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-(dimethylamino)-1-phenylethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 86909674
2-methyl-3-oxo-N-[1-(4-phenylphenyl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
CID 112761412
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-(2-amino-1-cyclopropylethyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 119614087
(2S)-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 7779890
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791
(2R)-2-methyl-N-[(1R)-1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41074467
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51159289
N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 86942028

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid (CID 125149794) is (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid is C[C@@H]1Sc2ccc(C(=O)N[C@H](CC(=O)O)c3ccc(F)cc3)cc2NC1=O.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid?
The InChIKey is UUKQDPRINBLQBS-IINYFYTJSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-10-18(25)22-15-8-12(4-7-16(15)27-10)19(26)21-14(9-17(23)24)11-2-5-13(20)6-3-11/h2-8,10,14H,9H2,1H3,(H,21,26)(H,22,25)(H,23,24)/t10-,14+/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid?
(3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid has a molecular weight of 388.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125149794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).