[2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate

C22H28N2O5 — CID 5077652

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28N2O5/c1-28-18-4-2-17(3-5-18)21(27)23-12-20(26)29-13-19(25)24-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-13H2,1H3,(H,23,27)(H,24,25)
InChIKeyBQJCSKLBQHWSBX-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.05
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate

[2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 5077652) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
PubChem CID5077652
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28N2O5/c1-28-18-4-2-17(3-5-18)21(27)23-12-20(26)29-13-19(25)24-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-13H2,1H3,(H,23,27)(H,24,25)
InChIKeyBQJCSKLBQHWSBX-UHFFFAOYSA-N
XLogP2.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
CID 90896292
(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
CID 134179072
trans-N-methyl-4-[4-(3-Adamantan-1-yl-ureido)-cyclohexyloxy]-benzamide
CID 71682499
2-fluorobenzyl N-(4-methoxybenzoyl)glycinate
CID 1242129
Methyl 4-[[2-[(4-methoxybenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2383271
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(4-ethoxybenzoyl)amino]acetate
CID 2435201
[1-(4-Methoxyphenyl)-1-oxopropan-2-yl] 2-(cyclohexanecarbonylamino)acetate
CID 16301994
methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate
CID 11418276
[2-(4-Isopropoxy-benzoylamino)-acetylamino]-acetic acid ethyl ester
CID 578526
N-adamantanyl(4-methoxyphenyl)carboxamide
CID 2802270
3-Methyl-2-[[oxo-(4-pentoxyphenyl)methyl]amino]butanoic acid
CID 644809
ethyl N-{[4-(pentyloxy)phenyl]carbonyl}glycylglycinate
CID 657567

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate (CID 5077652) is [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The InChIKey is BQJCSKLBQHWSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-18-4-2-17(3-5-18)21(27)23-12-20(26)29-13-19(25)24-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-13H2,1H3,(H,23,27)(H,24,25).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 400.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 5077652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).