4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid

C19H28N2O5S — CID 122027601

IUPAC4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid
SMILESCCC1CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC(C)S1(=O)=O
InChIInChI=1S/C19H28N2O5S/c1-3-17-13-21(12-14(2)27(17,25)26)19(24)20-16(9-10-18(22)23)11-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyUZHJOHMSXBXFTL-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.07
Rot. Bonds7

About 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid

4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid (PubChem CID 122027601) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid
PubChem CID122027601
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid
SMILESCCC1CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC(C)S1(=O)=O
InChIInChI=1S/C19H28N2O5S/c1-3-17-13-21(12-14(2)27(17,25)26)19(24)20-16(9-10-18(22)23)11-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyUZHJOHMSXBXFTL-UHFFFAOYSA-N
XLogP2.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
5-phenyl-4-[(2-propylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122028242
4-[(4,4-difluoro-3-methylpiperidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027602
4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027990
5-phenyl-4-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122028048
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[[4-(propylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122027108
5-phenyl-4-[(2-phenylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122027308
5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 122027508

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid (CID 122027601) is 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid is CCC1CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC(C)S1(=O)=O.
What is the InChIKey of 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid?
The InChIKey is UZHJOHMSXBXFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-3-17-13-21(12-14(2)27(17,25)26)19(24)20-16(9-10-18(22)23)11-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid?
4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).