[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

C21H29N3O4 — CID 8920532

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N3O4/c1-14(2)21(6,13-22)24-17(25)12-28-18(26)11-23-19(27)15-7-9-16(10-8-15)20(3,4)5/h7-10,14H,11-12H2,1-6H3,(H,23,27)(H,24,25)/t21-/m1/s1
InChIKeyUSTCCPAJZSCTRA-OAQYLSRUSA-N
MW387.48 g/mol
LogP2.31
Rot. Bonds7

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 8920532) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID8920532
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N3O4/c1-14(2)21(6,13-22)24-17(25)12-28-18(26)11-23-19(27)15-7-9-16(10-8-15)20(3,4)5/h7-10,14H,11-12H2,1-6H3,(H,23,27)(H,24,25)/t21-/m1/s1
InChIKeyUSTCCPAJZSCTRA-OAQYLSRUSA-N
XLogP2.31
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 24671340
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880424
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364203
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2650971
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662599
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42902859
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 9492401
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920438
cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854521
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140979
3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 30823960

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 8920532) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is USTCCPAJZSCTRA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14(2)21(6,13-22)24-17(25)12-28-18(26)11-23-19(27)15-7-9-16(10-8-15)20(3,4)5/h7-10,14H,11-12H2,1-6H3,(H,23,27)(H,24,25)/t21-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 387.48 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 8920532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).