[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C22H24ClNO5 — CID 3355759

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H24ClNO5/c1-3-15(2)20(24-22(27)29-13-16-8-5-4-6-9-16)21(26)28-14-19(25)17-10-7-11-18(23)12-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,27)
InChIKeyNCSLODLIKVBTJY-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.41
Rot. Bonds9

About [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 3355759) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID3355759
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H24ClNO5/c1-3-15(2)20(24-22(27)29-13-16-8-5-4-6-9-16)21(26)28-14-19(25)17-10-7-11-18(23)12-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,27)
InChIKeyNCSLODLIKVBTJY-UHFFFAOYSA-N
XLogP4.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898611
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7923583
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 23387349
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 3355759) is [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is NCSLODLIKVBTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-3-15(2)20(24-22(27)29-13-16-8-5-4-6-9-16)21(26)28-14-19(25)17-10-7-11-18(23)12-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,27).
What are the key properties of [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 417.89 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 3355759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).