phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C21H23NO5 — CID 3882664

IUPACphenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-15(2)19(22-21(25)27-13-16-9-5-3-6-10-16)20(24)26-14-18(23)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)
InChIKeyTXYGOOBWNJAWSR-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.36
Rot. Bonds8

About phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 3882664) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namephenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID3882664
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namephenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-15(2)19(22-21(25)27-13-16-9-5-3-6-10-16)20(24)26-14-18(23)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)
InChIKeyTXYGOOBWNJAWSR-UHFFFAOYSA-N
XLogP3.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7923583
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 3355759
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 3882664) is phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is TXYGOOBWNJAWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(2)19(22-21(25)27-13-16-9-5-3-6-10-16)20(24)26-14-18(23)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,22,25).
What are the key properties of phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 369.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 3882664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).