methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate

C12H23NO2 — CID 169101419

IUPACmethyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate
SMILES[2H]C1(N[C@@H](CC(C)C)C(=O)OC)CCCC1
InChIInChI=1S/C12H23NO2/c1-9(2)8-11(12(14)15-3)13-10-6-4-5-7-10/h9-11,13H,4-8H2,1-3H3/t11-/m0/s1/i10D
InChIKeyLBBJARMYZPFAHO-LKQDDAFYSA-N
MW214.33 g/mol
LogP2.11
Rot. Bonds5

About methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate

methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate (PubChem CID 169101419) has the molecular formula C12H23NO2 and a molecular weight of 214.33 g/mol. Its IUPAC name is methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate
PubChem CID169101419
Molecular FormulaC12H23NO2
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Namemethyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate
SMILES[2H]C1(N[C@@H](CC(C)C)C(=O)OC)CCCC1
InChIInChI=1S/C12H23NO2/c1-9(2)8-11(12(14)15-3)13-10-6-4-5-7-10/h9-11,13H,4-8H2,1-3H3/t11-/m0/s1/i10D
InChIKeyLBBJARMYZPFAHO-LKQDDAFYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Leucyl-leucine-methyl ester
CID 7016877
Methyl N-acetyl-L-leucinate
CID 6950952
Leucine-proline anhydride
CID 57275499
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
Methyl 4-methyl-2-(methylamino)pentanoate hydrochloride
CID 85609281
rac-methyl (2R,4R)-4-methylpyrrolidine-2-carboxylate hydrochloride
CID 155982346
Methyl 3-methylpyrrolidine-2-carboxylate
CID 14959565
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286
DL-Leucine, N-acetyl-, methyl ester
CID 559809
AC-Ile-ome
CID 7021425
Methyl (2R)-2-acetamido-4-methylpentanoate
CID 13220699
(S)-Methyl 2-((R)-2-amino-4-methylpentanamido)-4-methylpentanoate
CID 53646194

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate (CID 169101419) is methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate is [2H]C1(N[C@@H](CC(C)C)C(=O)OC)CCCC1.
What is the InChIKey of methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate?
The InChIKey is LBBJARMYZPFAHO-LKQDDAFYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)8-11(12(14)15-3)13-10-6-4-5-7-10/h9-11,13H,4-8H2,1-3H3/t11-/m0/s1/i10D.
What are the key properties of methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate has a molecular weight of 214.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-deuteriocyclopentyl)amino]-4-methylpentanoate is sourced from PubChem (CID 169101419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).