[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate

C23H26FN3O5 — CID 15945192

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H26FN3O5/c1-14(2)15-5-9-18(10-6-15)26-21(29)13-32-23(31)19(11-12-20(25)28)27-22(30)16-3-7-17(24)8-4-16/h3-10,14,19H,11-13H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyQCJDCANTTOGKPW-IBGZPJMESA-N
MW443.48 g/mol
LogP2.49
Rot. Bonds10

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate (PubChem CID 15945192) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
PubChem CID15945192
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H26FN3O5/c1-14(2)15-5-9-18(10-6-15)26-21(29)13-32-23(31)19(11-12-20(25)28)27-22(30)16-3-7-17(24)8-4-16/h3-10,14,19H,11-13H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyQCJDCANTTOGKPW-IBGZPJMESA-N
XLogP2.49
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate (CID 15945192) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate is CC(C)c1ccc(NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The InChIKey is QCJDCANTTOGKPW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-14(2)15-5-9-18(10-6-15)26-21(29)13-32-23(31)19(11-12-20(25)28)27-22(30)16-3-7-17(24)8-4-16/h3-10,14,19H,11-13H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)/t19-/m0/s1.
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate has a molecular weight of 443.48 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate is sourced from PubChem (CID 15945192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).