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

C16H20N2O4S — CID 119194206

IUPAC(2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)O
InChIInChI=1S/C16H20N2O4S/c1-4-8(2)13(16(21)22)18-15(20)10-5-6-12-11(7-10)17-14(19)9(3)23-12/h5-9,13H,4H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t8-,9?,13-/m0/s1
InChIKeyYLSGAXBABFWMNE-LNIZJEQCSA-N
MW336.41 g/mol
LogP2.35
Rot. Bonds5

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

(2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid (PubChem CID 119194206) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid
PubChem CID119194206
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)O
InChIInChI=1S/C16H20N2O4S/c1-4-8(2)13(16(21)22)18-15(20)10-5-6-12-11(7-10)17-14(19)9(3)23-12/h5-9,13H,4H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t8-,9?,13-/m0/s1
InChIKeyYLSGAXBABFWMNE-LNIZJEQCSA-N
XLogP2.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 120508598
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
2-methyl-3-oxo-N-[1-(4-phenylphenyl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
CID 112761412
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
(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-(2-amino-1-cyclopropylethyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 119614087
(2S)-3-methyl-2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]pentanoic acid
CID 102710671
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
(2R)-N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27231270
(2R)-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 26354018
2-methyl-3-oxo-N-(2-propan-2-ylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 16618740

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid (CID 119194206) is (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid?
The InChIKey is YLSGAXBABFWMNE-LNIZJEQCSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-4-8(2)13(16(21)22)18-15(20)10-5-6-12-11(7-10)17-14(19)9(3)23-12/h5-9,13H,4H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t8-,9?,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119194206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).