(4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one

C17H34N2O4S — CID 170226185

IUPAC(4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(=O)CC(N)OCC(O)CSCC[C@H](NC(C)C)C(=O)C(C)C
InChIInChI=1S/C17H34N2O4S/c1-11(2)17(22)15(19-12(3)4)6-7-24-10-14(21)9-23-16(18)8-13(5)20/h11-12,14-16,19,21H,6-10,18H2,1-5H3/t14?,15-,16?/m0/s1
InChIKeyVZJHLLUFPFMZFE-PCKAHOCUSA-N
MW362.54 g/mol
LogP1.34
Rot. Bonds14

About (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one

(4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one (PubChem CID 170226185) has the molecular formula C17H34N2O4S and a molecular weight of 362.54 g/mol. Its IUPAC name is (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name(4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
PubChem CID170226185
Molecular FormulaC17H34N2O4S
Molecular Weight362.54 g/mol
Exact Mass362.22
IUPAC Name(4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(=O)CC(N)OCC(O)CSCC[C@H](NC(C)C)C(=O)C(C)C
InChIInChI=1S/C17H34N2O4S/c1-11(2)17(22)15(19-12(3)4)6-7-24-10-14(21)9-23-16(18)8-13(5)20/h11-12,14-16,19,21H,6-10,18H2,1-5H3/t14?,15-,16?/m0/s1
InChIKeyVZJHLLUFPFMZFE-PCKAHOCUSA-N
XLogP1.34
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one 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

(4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 169026533
2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one
CID 153483295
2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
CID 126570715
3-(propan-2-ylamino)hexane-2,5-dione
CID 178008293
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 66104100
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
(3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 170256401
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
2-(propan-2-ylamino)butanediamide
CID 66427979
2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 18739782
2-[3-[(3S)-3-(tert-butylamino)-5,5-dimethyl-4-oxohexyl]sulfanyl-2-hydroxypropoxy]ethyl acetate
CID 138574659

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one?
The IUPAC name of (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one (CID 170226185) is (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one.
What is the SMILES notation for (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one?
The canonical SMILES for (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one is CC(=O)CC(N)OCC(O)CSCC[C@H](NC(C)C)C(=O)C(C)C.
What is the InChIKey of (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one?
The InChIKey is VZJHLLUFPFMZFE-PCKAHOCUSA-N. The full InChI is InChI=1S/C17H34N2O4S/c1-11(2)17(22)15(19-12(3)4)6-7-24-10-14(21)9-23-16(18)8-13(5)20/h11-12,14-16,19,21H,6-10,18H2,1-5H3/t14?,15-,16?/m0/s1.
What are the key properties of (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one?
(4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one has a molecular weight of 362.54 g/mol, XLogP of 1.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 170226185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).