(2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid

C11H19N3O6S — CID 80517993

IUPAC(2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CC1CS(=O)(=O)CCN1)C(=O)O
InChIInChI=1S/C11H19N3O6S/c12-9(15)2-1-8(11(17)18)14-10(16)5-7-6-21(19,20)4-3-13-7/h7-8,13H,1-6H2,(H2,12,15)(H,14,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyNJXCWHODFHLMKV-MQWKRIRWSA-N
MW321.36 g/mol
LogP-2.40
Rot. Bonds7

About (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid (PubChem CID 80517993) has the molecular formula C11H19N3O6S and a molecular weight of 321.36 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid
PubChem CID80517993
Molecular FormulaC11H19N3O6S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name(2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CC1CS(=O)(=O)CCN1)C(=O)O
InChIInChI=1S/C11H19N3O6S/c12-9(15)2-1-8(11(17)18)14-10(16)5-7-6-21(19,20)4-3-13-7/h7-8,13H,1-6H2,(H2,12,15)(H,14,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyNJXCWHODFHLMKV-MQWKRIRWSA-N
XLogP-2.40
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid
CID 107565203
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 80520223
(2S)-5-amino-5-oxo-2-[(2-piperidin-4-ylacetyl)amino]pentanoic acid
CID 61160975
N-butan-2-yl-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520375
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
(2R)-5-amino-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
CID 114006040
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-N,N-dimethylpropanamide
CID 80519954
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 107221082
(2R)-5-amino-5-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoic acid
CID 107830274
N-(2,3-dihydroxypropyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520759
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 81410503

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid (CID 80517993) is (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)CC1CS(=O)(=O)CCN1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid?
The InChIKey is NJXCWHODFHLMKV-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19N3O6S/c12-9(15)2-1-8(11(17)18)14-10(16)5-7-6-21(19,20)4-3-13-7/h7-8,13H,1-6H2,(H2,12,15)(H,14,16)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 321.36 g/mol, XLogP of -2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 80517993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).