N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide

C13H18N2O3 — CID 45111994

IUPACN-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide
SMILES[2H]C([2H])([2H])OC([2H])([2H])C(NC(=O)C([2H])([2H])[2H])C(=O)NCc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/i1D3,2D3,9D2
InChIKeyVPPJLAIAVCUEMN-VHOLWYRZSA-N
MW258.35 g/mol
LogP0.45
Rot. Bonds8

About N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide

N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide (PubChem CID 45111994) has the molecular formula C13H18N2O3 and a molecular weight of 258.35 g/mol. Its IUPAC name is N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide.

Molecular Properties

Compound NameN-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide
PubChem CID45111994
Molecular FormulaC13H18N2O3
Molecular Weight258.35 g/mol
Exact Mass258.18
IUPAC NameN-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide
SMILES[2H]C([2H])([2H])OC([2H])([2H])C(NC(=O)C([2H])([2H])[2H])C(=O)NCc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/i1D3,2D3,9D2
InChIKeyVPPJLAIAVCUEMN-VHOLWYRZSA-N
XLogP0.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
CID 172598061
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
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2-acetamido-N-benzyl-4-phenylmethoxybutanamide
CID 123170982
(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide
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(2R)-2-acetamido-N-benzyl-3-prop-2-ynoxypropanamide
CID 44543282
[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 77465110
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
(2S)-N-benzyl-2-[[2-(ethylamino)acetyl]amino]-3-methoxypropanamide
CID 10979254
2-acetamido-N-benzyl-2-(hydroxyamino)acetamide
CID 14860703
N-benzyl-2-methylpropanamide;methane
CID 160760567
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 56960724

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide?
The IUPAC name of N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide (CID 45111994) is N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide.
What is the SMILES notation for N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide?
The canonical SMILES for N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide is [2H]C([2H])([2H])OC([2H])([2H])C(NC(=O)C([2H])([2H])[2H])C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide?
The InChIKey is VPPJLAIAVCUEMN-VHOLWYRZSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/i1D3,2D3,9D2.
What are the key properties of N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide?
N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide has a molecular weight of 258.35 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide is sourced from PubChem (CID 45111994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).