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

C21H31N3O5 — CID 8949811

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O5/c1-12(2)22-20(28)24-17(25)14(4)29-19(27)13(3)23-18(26)15-8-10-16(11-9-15)21(5,6)7/h8-14H,1-7H3,(H,23,26)(H2,22,24,25,28)/t13-,14+/m0/s1
InChIKeyCDFUTSLTXPEOKO-UONOGXRCSA-N
MW405.50 g/mol
LogP2.27
Rot. Bonds6

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

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 8949811) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID8949811
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O5/c1-12(2)22-20(28)24-17(25)14(4)29-19(27)13(3)23-18(26)15-8-10-16(11-9-15)21(5,6)7/h8-14H,1-7H3,(H,23,26)(H2,22,24,25,28)/t13-,14+/m0/s1
InChIKeyCDFUTSLTXPEOKO-UONOGXRCSA-N
XLogP2.27
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 9061605
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 46620699
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 30798104
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882467
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882469
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954590
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
CID 61121057
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984870
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-acetamidobenzoate
CID 46619972
4-tert-butyl-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8750199
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882512

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (CID 8949811) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is CDFUTSLTXPEOKO-UONOGXRCSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-12(2)22-20(28)24-17(25)14(4)29-19(27)13(3)23-18(26)15-8-10-16(11-9-15)21(5,6)7/h8-14H,1-7H3,(H,23,26)(H2,22,24,25,28)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 405.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 8949811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).