(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid

C12H18N2O5S — CID 159589502

IUPAC(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
SMILESCCN1C(=O)CC(SC[C@H](N)C(=O)CCC(=O)O)C1=O
InChIInChI=1S/C12H18N2O5S/c1-2-14-10(16)5-9(12(14)19)20-6-7(13)8(15)3-4-11(17)18/h7,9H,2-6,13H2,1H3,(H,17,18)/t7-,9?/m0/s1
InChIKeyMKBARKXQRXXCIE-JAVCKPHESA-N
MW302.35 g/mol
LogP-0.37
Rot. Bonds8

About (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid

(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid (PubChem CID 159589502) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
PubChem CID159589502
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
SMILESCCN1C(=O)CC(SC[C@H](N)C(=O)CCC(=O)O)C1=O
InChIInChI=1S/C12H18N2O5S/c1-2-14-10(16)5-9(12(14)19)20-6-7(13)8(15)3-4-11(17)18/h7,9H,2-6,13H2,1H3,(H,17,18)/t7-,9?/m0/s1
InChIKeyMKBARKXQRXXCIE-JAVCKPHESA-N
XLogP-0.37
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
CID 157166060
ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate
CID 160938065
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521797
4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
CID 138521860
2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521989
4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide
CID 138521971
5-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]pentyl-triphenylphosphanium
CID 138522047
8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid
CID 58071238

Frequently Asked Questions

What is the IUPAC name of (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid?
The IUPAC name of (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid (CID 159589502) is (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid.
What is the SMILES notation for (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid?
The canonical SMILES for (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid is CCN1C(=O)CC(SC[C@H](N)C(=O)CCC(=O)O)C1=O.
What is the InChIKey of (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid?
The InChIKey is MKBARKXQRXXCIE-JAVCKPHESA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-14-10(16)5-9(12(14)19)20-6-7(13)8(15)3-4-11(17)18/h7,9H,2-6,13H2,1H3,(H,17,18)/t7-,9?/m0/s1.
What are the key properties of (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid?
(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid has a molecular weight of 302.35 g/mol, XLogP of -0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid is sourced from PubChem (CID 159589502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).