(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid

C11H20N2O5S — CID 107565203

IUPAC(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)CC1CS(=O)(=O)CCN1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-2-3-9(11(15)16)13-10(14)6-8-7-19(17,18)5-4-12-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyCTWFVRUQKJLHQO-GKAPJAKFSA-N
MW292.36 g/mol
LogP-0.87
Rot. Bonds6

About (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid

(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid (PubChem CID 107565203) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid
PubChem CID107565203
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)CC1CS(=O)(=O)CCN1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-2-3-9(11(15)16)13-10(14)6-8-7-19(17,18)5-4-12-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyCTWFVRUQKJLHQO-GKAPJAKFSA-N
XLogP-0.87
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 80520223
(2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid
CID 80517993
N-butan-2-yl-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520375
(2R)-2-[(2-pyrrolidin-2-ylacetyl)amino]pentanoic acid
CID 103869971
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-ethylpentan-2-yl)acetamide
CID 80520807
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-N,N-dimethylpropanamide
CID 80519954
3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid
CID 81072350
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-octylacetamide
CID 115568056
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 107221082
2-[(2-cyclopropylacetyl)amino]pentanoic acid
CID 43630437
N-(2,2-dimethylbutyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 103461661

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid (CID 107565203) is (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid is CCC[C@H](NC(=O)CC1CS(=O)(=O)CCN1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is CTWFVRUQKJLHQO-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-2-3-9(11(15)16)13-10(14)6-8-7-19(17,18)5-4-12-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid?
(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 107565203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).