2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate

C15H29NO3S — CID 134274101

IUPAC2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC[C@H](NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-11(17)19-8-9-20-10-12(16-15(5,6)7)13(18)14(2,3)4/h12,16H,8-10H2,1-7H3/t12-/m0/s1
InChIKeyHSNXNRXWMKJZEM-LBPRGKRZSA-N
MW303.47 g/mol
LogP2.65
Rot. Bonds7

About 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate

2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate (PubChem CID 134274101) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate
PubChem CID134274101
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC[C@H](NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-11(17)19-8-9-20-10-12(16-15(5,6)7)13(18)14(2,3)4/h12,16H,8-10H2,1-7H3/t12-/m0/s1
InChIKeyHSNXNRXWMKJZEM-LBPRGKRZSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate
CID 138574659
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
[2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate
CID 123177141
2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
(2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one
CID 177273333
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
CID 157099721

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate?
The IUPAC name of 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate (CID 134274101) is 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate?
The canonical SMILES for 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate is CC(=O)OCCSC[C@H](NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate?
The InChIKey is HSNXNRXWMKJZEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-11(17)19-8-9-20-10-12(16-15(5,6)7)13(18)14(2,3)4/h12,16H,8-10H2,1-7H3/t12-/m0/s1.
What are the key properties of 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate?
2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate has a molecular weight of 303.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate is sourced from PubChem (CID 134274101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).