(2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid

C14H23NO5S2 — CID 88779905

IUPAC(2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)CC(C)C[C@H](N)C(=O)O
InChIInChI=1S/C14H23NO5S2/c1-8(4-12(15)14(19)20)5-13(18)11(6-21-9(2)16)7-22-10(3)17/h8,11-12H,4-7,15H2,1-3H3,(H,19,20)/t8?,12-/m0/s1
InChIKeyTYJSSOACEDEIEX-MYIOLCAUSA-N
MW349.47 g/mol
LogP1.56
Rot. Bonds10

About (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid

(2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid (PubChem CID 88779905) has the molecular formula C14H23NO5S2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid
PubChem CID88779905
Molecular FormulaC14H23NO5S2
Molecular Weight349.47 g/mol
Exact Mass349.10
IUPAC Name(2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)CC(C)C[C@H](N)C(=O)O
InChIInChI=1S/C14H23NO5S2/c1-8(4-12(15)14(19)20)5-13(18)11(6-21-9(2)16)7-22-10(3)17/h8,11-12H,4-7,15H2,1-3H3,(H,19,20)/t8?,12-/m0/s1
InChIKeyTYJSSOACEDEIEX-MYIOLCAUSA-N
XLogP1.56
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid with MolForge

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Related Compounds

2-(acetylsulfanylmethyl)-4-methylpentanoic acid
CID 13017557
(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
CID 67828765
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
(2S,4S)-2-amino-5-fluoro-4-methylpentanoic acid
CID 15227560
(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
CID 154497388
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
CID 70525182
2-amino-4-methylpentanoic acid;chromium
CID 88640601
2-amino-4-hydroxypentanoic acid
CID 14021586
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424

Frequently Asked Questions

What is the IUPAC name of (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid?
The IUPAC name of (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid (CID 88779905) is (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid.
What is the SMILES notation for (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid?
The canonical SMILES for (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid is CC(=O)SCC(CSC(C)=O)C(=O)CC(C)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid?
The InChIKey is TYJSSOACEDEIEX-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H23NO5S2/c1-8(4-12(15)14(19)20)5-13(18)11(6-21-9(2)16)7-22-10(3)17/h8,11-12H,4-7,15H2,1-3H3,(H,19,20)/t8?,12-/m0/s1.
What are the key properties of (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid?
(2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid has a molecular weight of 349.47 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid is sourced from PubChem (CID 88779905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).