(2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one

C15H31N3O — CID 96554894

IUPAC(2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@@H](CN(C)C(C)C)C1
InChIInChI=1S/C15H31N3O/c1-11(2)14(16)15(19)18-8-6-7-13(10-18)9-17(5)12(3)4/h11-14H,6-10,16H2,1-5H3/t13-,14-/m0/s1
InChIKeyRKKXNFFAXIAJOX-KBPBESRZSA-N
MW269.43 g/mol
LogP1.55
Rot. Bonds5

About (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one (PubChem CID 96554894) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one
PubChem CID96554894
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name(2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@@H](CN(C)C(C)C)C1
InChIInChI=1S/C15H31N3O/c1-11(2)14(16)15(19)18-8-6-7-13(10-18)9-17(5)12(3)4/h11-14H,6-10,16H2,1-5H3/t13-,14-/m0/s1
InChIKeyRKKXNFFAXIAJOX-KBPBESRZSA-N
XLogP1.55
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566373
N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylacetamide
CID 66567701
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 66566388
2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 77143590
N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 119288848
[1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]methylurea
CID 79013238
2-amino-3-methyl-1-[2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 77144333
N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]-N-cyclopropylacetamide
CID 66567716
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
(2R)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 79012715
(2R)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 103942705
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one (CID 96554894) is (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@@H](CN(C)C(C)C)C1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is RKKXNFFAXIAJOX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H31N3O/c1-11(2)14(16)15(19)18-8-6-7-13(10-18)9-17(5)12(3)4/h11-14H,6-10,16H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 269.43 g/mol, XLogP of 1.55, 5 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-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 96554894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).