(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one

C11H23N3O3S — CID 119277994

IUPAC(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-9(2)10(12)11(15)13-5-4-6-14(8-7-13)18(3,16)17/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1
InChIKeyHVWVRRWSKIAEEA-JTQLQIEISA-N
MW277.39 g/mol
LogP-0.54
Rot. Bonds3

About (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one

(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 119277994) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID119277994
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-9(2)10(12)11(15)13-5-4-6-14(8-7-13)18(3,16)17/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1
InChIKeyHVWVRRWSKIAEEA-JTQLQIEISA-N
XLogP-0.54
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-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

1-(4-Methanesulfonyl-1,4-diazepan-1-YL)-2-methylbutan-1-one
CID 53016367
2-(methanesulfonamido)-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 71846218
(3S)-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
CID 25009869
(2R)-2-(aminomethyl)-4-methyl-1-methylsulfonyl-1,4-diazepan-5-one
CID 58093312
(2S)-2-(methanesulfonamido)-N-propan-2-ylbutanamide
CID 58935363
N-[3-methyl-4-[methyl(methylsulfonyl)amino]butan-2-yl]butanamide
CID 59131681
N-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 68091952
2-Methyl-2-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
CID 68819227
(2R)-2-(aminomethyl)-4-ethyl-1-methylsulfonyl-1,4-diazepan-5-one
CID 70809301
N-[2-(methanesulfonamido)ethyl]-3-methylbutanamide
CID 108570938
(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide
CID 141051874
(2S)-2-(methanesulfonamido)-3-methyl-N-propan-2-ylbutanamide
CID 146342017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one (CID 119277994) is (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one is CC(C)[C@H](N)C(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is HVWVRRWSKIAEEA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-9(2)10(12)11(15)13-5-4-6-14(8-7-13)18(3,16)17/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one?
(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 277.39 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 119277994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).