[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate

C20H30N2O5 — CID 9061605

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O5/c1-12(2)21-19(25)22-17(23)13(3)27-18(24)14(4)26-16-10-8-15(9-11-16)20(5,6)7/h8-14H,1-7H3,(H2,21,22,23,25)/t13-,14+/m0/s1
InChIKeyCESPHEKISSIVCY-UONOGXRCSA-N
MW378.47 g/mol
LogP2.92
Rot. Bonds6

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate (PubChem CID 9061605) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
PubChem CID9061605
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O5/c1-12(2)21-19(25)22-17(23)13(3)27-18(24)14(4)26-16-10-8-15(9-11-16)20(5,6)7/h8-14H,1-7H3,(H2,21,22,23,25)/t13-,14+/m0/s1
InChIKeyCESPHEKISSIVCY-UONOGXRCSA-N
XLogP2.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984870
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8857080
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8949811
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984850
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984743
(2S)-2-(4-tert-butylphenoxy)-N-(cyclohexylcarbamoyl)propanamide
CID 7703486
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954590
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 9061596
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791134
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984621
butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
CID 8934746

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate (CID 9061605) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The InChIKey is CESPHEKISSIVCY-UONOGXRCSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-12(2)21-19(25)22-17(23)13(3)27-18(24)14(4)26-16-10-8-15(9-11-16)20(5,6)7/h8-14H,1-7H3,(H2,21,22,23,25)/t13-,14+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate has a molecular weight of 378.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 9061605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).