(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one

C20H33N3O — CID 66567241

IUPAC(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H](N(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C20H33N3O/c1-15(2)19(21)20(24)22-12-8-11-18(14-22)23(16(3)4)13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,8,11-14,21H2,1-4H3/t18-,19-/m0/s1
InChIKeyRPBSGBNOOGDURV-OALUTQOASA-N
MW331.50 g/mol
LogP2.87
Rot. Bonds6

About (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66567241) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID66567241
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H](N(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C20H33N3O/c1-15(2)19(21)20(24)22-12-8-11-18(14-22)23(16(3)4)13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,8,11-14,21H2,1-4H3/t18-,19-/m0/s1
InChIKeyRPBSGBNOOGDURV-OALUTQOASA-N
XLogP2.87
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 66567233
2-amino-1-[(3R)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]ethanone
CID 66567137
2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 121226156
2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 77143590
2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66567287
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
(3R)-1-(2-aminoethyl)-N-benzyl-N-propan-2-ylpiperidin-3-amine
CID 66567022
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564362
2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144167
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]carbamate
CID 66566796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one (CID 66567241) is (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@H](N(Cc2ccccc2)C(C)C)C1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is RPBSGBNOOGDURV-OALUTQOASA-N. The full InChI is InChI=1S/C20H33N3O/c1-15(2)19(21)20(24)22-12-8-11-18(14-22)23(16(3)4)13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,8,11-14,21H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 331.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66567241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).