(6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione

C13H25NO3S — CID 159420467

IUPAC(6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione
SMILESCN[C@@H](C)C(=O)CC(CCSCCOC)C(C)=O
InChIInChI=1S/C13H25NO3S/c1-10(14-3)13(16)9-12(11(2)15)5-7-18-8-6-17-4/h10,12,14H,5-9H2,1-4H3/t10-,12?/m0/s1
InChIKeyDJSSATLWYZTYHL-NUHJPDEHSA-N
MW275.41 g/mol
LogP1.53
Rot. Bonds11

About (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione

(6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione (PubChem CID 159420467) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione.

Molecular Properties

Compound Name(6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione
PubChem CID159420467
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name(6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione
SMILESCN[C@@H](C)C(=O)CC(CCSCCOC)C(C)=O
InChIInChI=1S/C13H25NO3S/c1-10(14-3)13(16)9-12(11(2)15)5-7-18-8-6-17-4/h10,12,14H,5-9H2,1-4H3/t10-,12?/m0/s1
InChIKeyDJSSATLWYZTYHL-NUHJPDEHSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanoate
CID 63033198
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
(3R)-5-methoxy-3-(methylamino)pentan-2-one
CID 130319211
5-methyl-2-(methylamino)octan-3-one
CID 116564979
2-[2-(2-methoxyethoxy)ethoxy]ethyl (7S)-4-acetyl-9-methyl-7-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-6-oxodecanoate
CID 157281334
N-(4-hydroxybutan-2-yl)-2-(2-methoxyethylsulfanyl)acetamide
CID 115283379
(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid
CID 59111463
7-methoxy-5-methyl-3-(methylamino)heptan-2-one
CID 163447432
N-[2-(2-methoxyethylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62576986
tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate
CID 157250967
4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid
CID 63857783
3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid
CID 82775924

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione?
The IUPAC name of (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione (CID 159420467) is (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione.
What is the SMILES notation for (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione?
The canonical SMILES for (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione is CN[C@@H](C)C(=O)CC(CCSCCOC)C(C)=O.
What is the InChIKey of (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione?
The InChIKey is DJSSATLWYZTYHL-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-10(14-3)13(16)9-12(11(2)15)5-7-18-8-6-17-4/h10,12,14H,5-9H2,1-4H3/t10-,12?/m0/s1.
What are the key properties of (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione?
(6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione has a molecular weight of 275.41 g/mol, XLogP of 1.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-(2-methoxyethylsulfanyl)ethyl]-6-(methylamino)heptane-2,5-dione is sourced from PubChem (CID 159420467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).