[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C22H24ClN3O4 — CID 25163553

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24ClN3O4/c1-16(24-21(28)18-9-5-6-10-19(18)23)22(29)30-15-20(27)26-13-11-25(12-14-26)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyGMCAFQNDOXYVNC-INIZCTEOSA-N
MW429.90 g/mol
LogP2.35
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 25163553) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID25163553
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24ClN3O4/c1-16(24-21(28)18-9-5-6-10-19(18)23)22(29)30-15-20(27)26-13-11-25(12-14-26)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyGMCAFQNDOXYVNC-INIZCTEOSA-N
XLogP2.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 25163553) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is GMCAFQNDOXYVNC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-16(24-21(28)18-9-5-6-10-19(18)23)22(29)30-15-20(27)26-13-11-25(12-14-26)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 429.90 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 25163553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).