(2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid

C22H33N3O5 — CID 68664475

IUPAC(2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)CCC(=O)N(C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)O)C(C)C
InChIInChI=1S/C22H33N3O5/c1-4-30-21(27)11-10-20(26)25(17(2)3)16-19-15-23(12-13-24(19)22(28)29)14-18-8-6-5-7-9-18/h5-9,17,19H,4,10-16H2,1-3H3,(H,28,29)/t19-/m0/s1
InChIKeyDKCIKIZLJMSPSG-IBGZPJMESA-N
MW419.52 g/mol
LogP2.43
Rot. Bonds9

About (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid

(2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid (PubChem CID 68664475) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid
PubChem CID68664475
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name(2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)CCC(=O)N(C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)O)C(C)C
InChIInChI=1S/C22H33N3O5/c1-4-30-21(27)11-10-20(26)25(17(2)3)16-19-15-23(12-13-24(19)22(28)29)14-18-8-6-5-7-9-18/h5-9,17,19H,4,10-16H2,1-3H3,(H,28,29)/t19-/m0/s1
InChIKeyDKCIKIZLJMSPSG-IBGZPJMESA-N
XLogP2.43
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
2-amino-N-[(1-benzylpiperidin-3-yl)methyl]-N-propan-2-ylacetamide
CID 66565227
(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665088
(2R)-4-benzyl-2-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxylic acid
CID 68987473
ethyl 2-[(2R)-4-benzyl-2-(phenylmethoxymethyl)piperazin-1-yl]acetate
CID 58007099
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67128113
1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782146
1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782147

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid (CID 68664475) is (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid is CCOC(=O)CCC(=O)N(C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)O)C(C)C.
What is the InChIKey of (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid?
The InChIKey is DKCIKIZLJMSPSG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N3O5/c1-4-30-21(27)11-10-20(26)25(17(2)3)16-19-15-23(12-13-24(19)22(28)29)14-18-8-6-5-7-9-18/h5-9,17,19H,4,10-16H2,1-3H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid?
(2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68664475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).