[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C22H33N3O5 — CID 7565016

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C22H33N3O5/c1-13(2)18(20(28)30-12-17(26)24-21(29)23-14(3)4)25-19(27)15-8-10-16(11-9-15)22(5,6)7/h8-11,13-14,18H,12H2,1-7H3,(H,25,27)(H2,23,24,26,29)/t18-/m0/s1
InChIKeyCPCQFPDJOBTFEX-SFHVURJKSA-N
MW419.52 g/mol
LogP2.52
Rot. Bonds7

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 7565016) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID7565016
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C22H33N3O5/c1-13(2)18(20(28)30-12-17(26)24-21(29)23-14(3)4)25-19(27)15-8-10-16(11-9-15)22(5,6)7/h8-11,13-14,18H,12H2,1-7H3,(H,25,27)(H2,23,24,26,29)/t18-/m0/s1
InChIKeyCPCQFPDJOBTFEX-SFHVURJKSA-N
XLogP2.52
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568540
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3691714
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315761
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564710
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3557766
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4266452
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 27925113
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882512
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 55305855

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 7565016) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is CC(C)NC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is CPCQFPDJOBTFEX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-13(2)18(20(28)30-12-17(26)24-21(29)23-14(3)4)25-19(27)15-8-10-16(11-9-15)22(5,6)7/h8-11,13-14,18H,12H2,1-7H3,(H,25,27)(H2,23,24,26,29)/t18-/m0/s1.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 419.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7565016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).