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

C11H23N3O — CID 28745495

IUPAC(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C11H23N3O/c1-9(2)10(12)11(15)14-6-4-5-13(3)7-8-14/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1
InChIKeyKPGZIIXNYJNOTA-JTQLQIEISA-N
MW213.32 g/mol
LogP0.13
Rot. Bonds2

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

(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 28745495) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID28745495
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C11H23N3O/c1-9(2)10(12)11(15)14-6-4-5-13(3)7-8-14/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1
InChIKeyKPGZIIXNYJNOTA-JTQLQIEISA-N
XLogP0.13
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 28745499
3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one
CID 107021855
2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 43209354
(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one
CID 69143170
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylic acid
CID 141387551
(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 119277994
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 156637210
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 122361126
N'-hydroxy-3-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)butanimidamide
CID 76926516
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-sulfonamide
CID 61157442
(2R)-2-amino-3-methyl-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 79013019
(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (CID 28745495) is (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is CC(C)[C@H](N)C(=O)N1CCCN(C)CC1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is KPGZIIXNYJNOTA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23N3O/c1-9(2)10(12)11(15)14-6-4-5-13(3)7-8-14/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 213.32 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 28745495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).