[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C22H25ClN2O4 — CID 55926275

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H25ClN2O4/c1-15(2)25(13-17-9-5-4-6-10-17)20(26)14-29-22(28)16(3)24-21(27)18-11-7-8-12-19(18)23/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyJEPMBSHAOCEDBC-INIZCTEOSA-N
MW416.91 g/mol
LogP3.44
Rot. Bonds8

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 55926275) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID55926275
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H25ClN2O4/c1-15(2)25(13-17-9-5-4-6-10-17)20(26)14-29-22(28)16(3)24-21(27)18-11-7-8-12-19(18)23/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyJEPMBSHAOCEDBC-INIZCTEOSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-2-chlorobenzamide
CID 112995074
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 42968173
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570623
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620401
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570853
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570855
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570879
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593799
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 41080941
4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 91716474
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 55926275) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is JEPMBSHAOCEDBC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-15(2)25(13-17-9-5-4-6-10-17)20(26)14-29-22(28)16(3)24-21(27)18-11-7-8-12-19(18)23/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 416.91 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 55926275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).