[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C24H31N3O4 — CID 7617291

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C24H31N3O4/c1-15(2)19-13-9-10-17(5)22(19)26-20(28)14-31-23(29)21(16(3)4)27-24(30)25-18-11-7-6-8-12-18/h6-13,15-16,21H,14H2,1-5H3,(H,26,28)(H2,25,27,30)/t21-/m1/s1
InChIKeyBGTHUDYIGPKPLZ-OAQYLSRUSA-N
MW425.53 g/mol
LogP4.45
Rot. Bonds8

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617291) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617291
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C24H31N3O4/c1-15(2)19-13-9-10-17(5)22(19)26-20(28)14-31-23(29)21(16(3)4)27-24(30)25-18-11-7-6-8-12-18/h6-13,15-16,21H,14H2,1-5H3,(H,26,28)(H2,25,27,30)/t21-/m1/s1
InChIKeyBGTHUDYIGPKPLZ-OAQYLSRUSA-N
XLogP4.45
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617215
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228079
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233331
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617291) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is BGTHUDYIGPKPLZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15(2)19-13-9-10-17(5)22(19)26-20(28)14-31-23(29)21(16(3)4)27-24(30)25-18-11-7-6-8-12-18/h6-13,15-16,21H,14H2,1-5H3,(H,26,28)(H2,25,27,30)/t21-/m1/s1.
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 425.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).