4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid

C11H18N2O5S — CID 139486710

IUPAC4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid
SMILESNC(CSC=CCC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O5S/c12-7(3-4-10(15)16)9(14)2-1-5-19-6-8(13)11(17)18/h1,5,7-8H,2-4,6,12-13H2,(H,15,16)(H,17,18)
InChIKeyMKFPUMFTDVVYCV-UHFFFAOYSA-N
MW290.34 g/mol
LogP-0.20
Rot. Bonds10

About 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid

4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid (PubChem CID 139486710) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid.

Molecular Properties

Compound Name4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid
PubChem CID139486710
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid
SMILESNC(CSC=CCC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O5S/c12-7(3-4-10(15)16)9(14)2-1-5-19-6-8(13)11(17)18/h1,5,7-8H,2-4,6,12-13H2,(H,15,16)(H,17,18)
InChIKeyMKFPUMFTDVVYCV-UHFFFAOYSA-N
XLogP-0.20
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 611
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CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2R)-2-aminopentanedioic acid;formamide
CID 87175197

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid?
The IUPAC name of 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid (CID 139486710) is 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid.
What is the SMILES notation for 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid?
The canonical SMILES for 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid is NC(CSC=CCC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid?
The InChIKey is MKFPUMFTDVVYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c12-7(3-4-10(15)16)9(14)2-1-5-19-6-8(13)11(17)18/h1,5,7-8H,2-4,6,12-13H2,(H,15,16)(H,17,18).
What are the key properties of 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid?
4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid has a molecular weight of 290.34 g/mol, XLogP of -0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid is sourced from PubChem (CID 139486710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).