(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one

C12H25N3OS — CID 114085704

IUPAC(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCN(C)CC1C
InChIInChI=1S/C12H25N3OS/c1-10-9-14(2)6-4-7-15(10)12(16)11(13)5-8-17-3/h10-11H,4-9,13H2,1-3H3/t10?,11-/m1/s1
InChIKeyBUPFRFJLBAOBPN-RRKGBCIJSA-N
MW259.42 g/mol
LogP0.62
Rot. Bonds4

About (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 114085704) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID114085704
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCN(C)CC1C
InChIInChI=1S/C12H25N3OS/c1-10-9-14(2)6-4-7-15(10)12(16)11(13)5-8-17-3/h10-11H,4-9,13H2,1-3H3/t10?,11-/m1/s1
InChIKeyBUPFRFJLBAOBPN-RRKGBCIJSA-N
XLogP0.62
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104908334
(2R)-2-amino-1-(2,4-dimethylpiperazin-1-yl)pentan-1-one
CID 103814592
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
CID 104906985
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
CID 54233677
(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one
CID 104908618
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104907803
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
3-amino-4-(2,4-dimethylpiperazin-1-yl)-4-oxobutanamide
CID 103827811
(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 81203478
ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate
CID 104907897
3-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)hexan-1-one
CID 114085729
(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124688053

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one (CID 114085704) is (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CCCN(C)CC1C.
What is the InChIKey of (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is BUPFRFJLBAOBPN-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-10-9-14(2)6-4-7-15(10)12(16)11(13)5-8-17-3/h10-11H,4-9,13H2,1-3H3/t10?,11-/m1/s1.
What are the key properties of (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 259.42 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 114085704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).