(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one

C13H26N4O2S — CID 61165122

IUPAC(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C13H26N4O2S/c1-15(2)10-12(18)16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m0/s1
InChIKeyBPZFQJGOMLROFP-NSHDSACASA-N
MW302.44 g/mol
LogP-0.70
Rot. Bonds6

About (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 61165122) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID61165122
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C13H26N4O2S/c1-15(2)10-12(18)16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m0/s1
InChIKeyBPZFQJGOMLROFP-NSHDSACASA-N
XLogP-0.70
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Acetyl-DL-methioninamide
CID 536763
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-methylsulfanylbutanamide
CID 11088924
3-methyl-4-(2-methylpropyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383075
(2R)-N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145980045
3-methyl-4-(3-methylbutyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383078
2-acetamido-N-ethyl-3-(methylsulfanyl)propanamide
CID 13048727
(2s)-2-(Acetylamino)-N-Methyl-4-[(R)-Methylsulfinyl]butanamide
CID 44228992
(2S)-aminobutyryl-4-thia-L-prolinamide
CID 44421595
N-pentan-3-yl-2-thiomorpholin-4-ylacetamide
CID 53523746
(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione
CID 177371444
(3R)-3-(2-methylsulfanylethyl)piperazine-2,6-dione
CID 177371445
(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 163112287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one (CID 61165122) is (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is BPZFQJGOMLROFP-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-15(2)10-12(18)16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 302.44 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 61165122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).