2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate

C19H37NO5S — CID 138574659

IUPAC2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate
SMILESCC(=O)OCCOCC(O)CSCC[C@H](NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C19H37NO5S/c1-14(21)25-10-9-24-12-15(22)13-26-11-8-16(20-19(5,6)7)17(23)18(2,3)4/h15-16,20,22H,8-13H2,1-7H3/t15?,16-/m0/s1
InChIKeyMPTMIIOLUXXCAE-LYKKTTPLSA-N
MW391.57 g/mol
LogP2.42
Rot. Bonds12

About 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate

2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate (PubChem CID 138574659) has the molecular formula C19H37NO5S and a molecular weight of 391.57 g/mol. Its IUPAC name is 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate
PubChem CID138574659
Molecular FormulaC19H37NO5S
Molecular Weight391.57 g/mol
Exact Mass391.24
IUPAC Name2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate
SMILESCC(=O)OCCOCC(O)CSCC[C@H](NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C19H37NO5S/c1-14(21)25-10-9-24-12-15(22)13-26-11-8-16(20-19(5,6)7)17(23)18(2,3)4/h15-16,20,22H,8-13H2,1-7H3/t15?,16-/m0/s1
InChIKeyMPTMIIOLUXXCAE-LYKKTTPLSA-N
XLogP2.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate
CID 134274101
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
(4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 169026533
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
methyl 3-[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]sulfanylpropanoate
CID 157247547
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
1-(2-amino-2-methylpropyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106990993
2-(2-methylpropoxy)ethyl acetate
CID 520944
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428226
[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
CID 169301958
2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid
CID 158781731

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate?
The IUPAC name of 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate (CID 138574659) is 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate.
What is the SMILES notation for 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate?
The canonical SMILES for 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate is CC(=O)OCCOCC(O)CSCC[C@H](NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate?
The InChIKey is MPTMIIOLUXXCAE-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H37NO5S/c1-14(21)25-10-9-24-12-15(22)13-26-11-8-16(20-19(5,6)7)17(23)18(2,3)4/h15-16,20,22H,8-13H2,1-7H3/t15?,16-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate?
2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate has a molecular weight of 391.57 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate is sourced from PubChem (CID 138574659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).