(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid

C12H19NO7S — CID 107039331

IUPAC(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H19NO7S/c1-2-20-10(14)4-3-9(12(16)17)13-11(15)8-5-6-21(18,19)7-8/h8-9H,2-7H2,1H3,(H,13,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyCVKUOOYLTABQOQ-GKAPJAKFSA-N
MW321.35 g/mol
LogP-0.67
Rot. Bonds7

About (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid

(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 107039331) has the molecular formula C12H19NO7S and a molecular weight of 321.35 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID107039331
Molecular FormulaC12H19NO7S
Molecular Weight321.35 g/mol
Exact Mass321.09
IUPAC Name(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H19NO7S/c1-2-20-10(14)4-3-9(12(16)17)13-11(15)8-5-6-21(18,19)7-8/h8-9H,2-7H2,1H3,(H,13,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyCVKUOOYLTABQOQ-GKAPJAKFSA-N
XLogP-0.67
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(cyclopropanecarbonylamino)-5-ethoxy-5-oxopentanoic acid
CID 107039185
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353310
(2S)-5-ethoxy-5-oxo-2-[(6-oxopiperidine-3-carbonyl)amino]pentanoic acid
CID 107039270
ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341
(2S)-5-ethoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107039349
(2S)-2-[(2-cyclohexylacetyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039239
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
5-methoxy-2-[(4-methylcyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 82786795
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
N-[(2R)-1-hydroxybutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 103919820
N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 83178660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid (CID 107039331) is (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CC[C@H](NC(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is CVKUOOYLTABQOQ-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H19NO7S/c1-2-20-10(14)4-3-9(12(16)17)13-11(15)8-5-6-21(18,19)7-8/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-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 321.35 g/mol, XLogP of -0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 107039331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).