[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate

C21H29N3O6 — CID 9138119

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC[C@H](C(=O)OCC(=O)NCC(N)=O)[C@H]1c1ccccc1OC
InChIInChI=1S/C21H29N3O6/c1-3-4-11-24-19(27)10-9-15(20(24)14-7-5-6-8-16(14)29-2)21(28)30-13-18(26)23-12-17(22)25/h5-8,15,20H,3-4,9-13H2,1-2H3,(H2,22,25)(H,23,26)/t15-,20+/m0/s1
InChIKeyPMACNNDCWBFVNF-MGPUTAFESA-N
MW419.48 g/mol
LogP0.92
Rot. Bonds10

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate (PubChem CID 9138119) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
PubChem CID9138119
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC[C@H](C(=O)OCC(=O)NCC(N)=O)[C@H]1c1ccccc1OC
InChIInChI=1S/C21H29N3O6/c1-3-4-11-24-19(27)10-9-15(20(24)14-7-5-6-8-16(14)29-2)21(28)30-13-18(26)23-12-17(22)25/h5-8,15,20H,3-4,9-13H2,1-2H3,(H2,22,25)(H,23,26)/t15-,20+/m0/s1
InChIKeyPMACNNDCWBFVNF-MGPUTAFESA-N
XLogP0.92
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 55406220
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 46611700
2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
CID 125132676
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 55479002
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
CID 30535404
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 46521607
3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118772
3-[[(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118774
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24660303
1-butyl-N-(3,5-dimethoxyphenyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24641087

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate (CID 9138119) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate is CCCCN1C(=O)CC[C@H](C(=O)OCC(=O)NCC(N)=O)[C@H]1c1ccccc1OC.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The InChIKey is PMACNNDCWBFVNF-MGPUTAFESA-N. The full InChI is InChI=1S/C21H29N3O6/c1-3-4-11-24-19(27)10-9-15(20(24)14-7-5-6-8-16(14)29-2)21(28)30-13-18(26)23-12-17(22)25/h5-8,15,20H,3-4,9-13H2,1-2H3,(H2,22,25)(H,23,26)/t15-,20+/m0/s1.
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 0.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 9138119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).