(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

C12H19NO7S — CID 107820152

IUPAC(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)C1CCCCS1(=O)=O)C(=O)O
InChIInChI=1S/C12H19NO7S/c1-20-10(14)6-5-8(12(16)17)13-11(15)9-4-2-3-7-21(9,18)19/h8-9H,2-7H2,1H3,(H,13,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyNCYDYFIEEUJDLP-IENPIDJESA-N
MW321.35 g/mol
LogP-0.52
Rot. Bonds6

About (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820152) has the molecular formula C12H19NO7S and a molecular weight of 321.35 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820152
Molecular FormulaC12H19NO7S
Molecular Weight321.35 g/mol
Exact Mass321.09
IUPAC Name(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)C1CCCCS1(=O)=O)C(=O)O
InChIInChI=1S/C12H19NO7S/c1-20-10(14)6-5-8(12(16)17)13-11(15)9-4-2-3-7-21(9,18)19/h8-9H,2-7H2,1H3,(H,13,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyNCYDYFIEEUJDLP-IENPIDJESA-N
XLogP-0.52
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786592
2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid
CID 113421891
2-[(2-aminocyclohexanecarbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786153
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103870594
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
5-methoxy-2-[(4-methylcyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 82786795
N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104521741
(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107143266
(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
CID 114005134
(2R)-5-methoxy-2-[(3-methylpiperidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 107824348
N-(1-hydroxypentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 113428473
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820152) is (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)C1CCCCS1(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is NCYDYFIEEUJDLP-IENPIDJESA-N. The full InChI is InChI=1S/C12H19NO7S/c1-20-10(14)6-5-8(12(16)17)13-11(15)9-4-2-3-7-21(9,18)19/h8-9H,2-7H2,1H3,(H,13,15)(H,16,17)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 321.35 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).