[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate

C22H33N3O6S — CID 40944063

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOCCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H33N3O6S/c1-22(2,3)16-8-6-15(7-9-16)19(27)24-17(10-13-32-5)20(28)31-14-18(26)25-21(29)23-11-12-30-4/h6-9,17H,10-14H2,1-5H3,(H,24,27)(H2,23,25,26,29)/t17-/m0/s1
InChIKeyNXYYFBJIEJPOGQ-KRWDZBQOSA-N
MW467.59 g/mol
LogP1.85
Rot. Bonds11

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 40944063) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID40944063
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOCCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H33N3O6S/c1-22(2,3)16-8-6-15(7-9-16)19(27)24-17(10-13-32-5)20(28)31-14-18(26)25-21(29)23-11-12-30-4/h6-9,17H,10-14H2,1-5H3,(H,24,27)(H2,23,25,26,29)/t17-/m0/s1
InChIKeyNXYYFBJIEJPOGQ-KRWDZBQOSA-N
XLogP1.85
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982738
(3,3-dimethyl-2-oxobutyl) 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 3953541
(3,3-dimethyl-2-oxobutyl) (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 2106844
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7951843
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882512
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982861
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982862
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982727
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3691714
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8014028

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 40944063) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate is COCCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is NXYYFBJIEJPOGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-22(2,3)16-8-6-15(7-9-16)19(27)24-17(10-13-32-5)20(28)31-14-18(26)25-21(29)23-11-12-30-4/h6-9,17H,10-14H2,1-5H3,(H,24,27)(H2,23,25,26,29)/t17-/m0/s1.
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 467.59 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 40944063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).