(2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one

C12H25NOS2 — CID 59253371

IUPAC(2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one
SMILESCC(C)CCCSSC[C@H](N)C(=O)C(C)C
InChIInChI=1S/C12H25NOS2/c1-9(2)6-5-7-15-16-8-11(13)12(14)10(3)4/h9-11H,5-8,13H2,1-4H3/t11-/m0/s1
InChIKeyHCKHRDUPLQKYSY-NSHDSACASA-N
MW263.47 g/mol
LogP3.36
Rot. Bonds9

About (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one

(2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one (PubChem CID 59253371) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one.

Molecular Properties

Compound Name(2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one
PubChem CID59253371
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC Name(2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one
SMILESCC(C)CCCSSC[C@H](N)C(=O)C(C)C
InChIInChI=1S/C12H25NOS2/c1-9(2)6-5-7-15-16-8-11(13)12(14)10(3)4/h9-11H,5-8,13H2,1-4H3/t11-/m0/s1
InChIKeyHCKHRDUPLQKYSY-NSHDSACASA-N
XLogP3.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[[(2R)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide
CID 142641958
2-amino-3-(pentyldisulfanyl)propanoic acid
CID 3298047
2-amino-3-(7-methyloctyldisulfanyl)propanal
CID 134486017
1-(4-methylpentylsulfanyl)propan-2-amine
CID 83158887
2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide
CID 123584235
4-amino-2-methyl-6-methylsulfanylhexan-3-one;ethane
CID 142239470
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
4-amino-6-hydroxy-2-methylhexan-3-one
CID 88980975
6-[3-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(6-methylheptyl)hexanamide;(2R)-4-methyl-3-methylidene-1-(4-methylpentyldisulfanyl)pentan-2-amine;N-(7-methyl-6-oxooctyl)-3-(4-methylpentyldisulfanyl)propanamide;1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione;1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
CID 162099726
4-amino-2-methyloctan-3-one;methanamine
CID 167521180
(2S)-2-amino-N,6-dimethylheptanamide
CID 166554166
(4S)-4-amino-2-methylnonan-3-one
CID 89254495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one?
The IUPAC name of (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one (CID 59253371) is (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one.
What is the SMILES notation for (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one?
The canonical SMILES for (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one is CC(C)CCCSSC[C@H](N)C(=O)C(C)C.
What is the InChIKey of (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one?
The InChIKey is HCKHRDUPLQKYSY-NSHDSACASA-N. The full InChI is InChI=1S/C12H25NOS2/c1-9(2)6-5-7-15-16-8-11(13)12(14)10(3)4/h9-11H,5-8,13H2,1-4H3/t11-/m0/s1.
What are the key properties of (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one?
(2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one has a molecular weight of 263.47 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methyl-1-(4-methylpentyldisulfanyl)pentan-3-one is sourced from PubChem (CID 59253371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).